data_2101942
_publ_section_title
;
 Three New Polymorphic Forms of Molybdenum Pentachloride
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              895
_journal_page_last               903
_journal_paper_doi               10.1107/S0108768197008331
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Cl5 Mo'
_chemical_formula_weight         273.19
_chemical_melting_point          194
_chemical_name_common            'Molybdenum Pentachloride'
_chemical_name_systematic
;
β-Molybdenum Pentachloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.19(4)
_cell_angle_beta                 118.17(5)
_cell_angle_gamma                108.85(4)
_cell_formula_units_Z            2
_cell_length_a                   6.716(6)
_cell_length_b                   9.048(9)
_cell_length_c                   6.074(4)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     303.7(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE AED2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2144
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.209
_exptl_absorpt_correction_T_max  0.9433
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            grey-black
_exptl_crystal_density_diffrn    2.988
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.965
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_obs          0.0220
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0179P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0462
_refine_ls_wR_factor_obs         0.0438
_reflns_number_observed          825
_reflns_number_total             1072
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    jz0002.cif
_[local]_cod_data_source_block   bmocl5
_[local]_cod_chemical_formula_sum_orig 'Mo Cl5'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2101942
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo 0.0195(2) 0.0196(2) 0.0193(2) 0.00740(13) 0.00859(14) 0.00382(13)
Cl1 0.0221(5) 0.0229(5) 0.0269(6) 0.0082(4) 0.0140(4) 0.0025(4)
Cl2 0.0317(6) 0.0366(7) 0.0212(6) 0.0148(5) 0.0090(5) 0.0076(5)
Cl3 0.0352(6) 0.0347(7) 0.0226(6) 0.0145(5) 0.0120(5) 0.0107(5)
Cl4 0.0250(6) 0.0329(7) 0.0443(7) 0.0059(5) 0.0192(5) 0.0085(6)
Cl5 0.0376(7) 0.0263(7) 0.0372(7) 0.0148(5) 0.0148(6) -0.0006(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
Mo 0.71329(7) 0.71659(5) 0.61106(7) 0.01982(11) Uani d 1 Mo
Cl1 0.3066(2) 0.54412(13) 0.5570(2) 0.0231(2) Uani d 1 Cl
Cl2 0.8656(2) 0.64142(15) 0.9925(2) 0.0309(3) Uani d 1 Cl
Cl3 0.4981(2) 0.73710(14) 0.2012(2) 0.0313(3) Uani d 1 Cl
Cl4 1.0757(2) 0.83926(14) 0.6408(2) 0.0344(3) Uani d 1 Cl
Cl5 0.6888(2) 0.93418(14) 0.7550(2) 0.0343(3) Uani d 1 Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl4 Mo Cl2 . . 94.47(8) no
Cl4 Mo Cl5 . . 95.90(8) yes
Cl2 Mo Cl5 . . 94.03(8) no
Cl4 Mo Cl3 . . 95.03(8) no
Cl2 Mo Cl3 . . 167.21(4) yes
Cl5 Mo Cl3 . . 93.48(7) no
Cl4 Mo Cl1 . 2_666 90.63(7) yes
Cl2 Mo Cl1 . 2_666 85.70(7) no
Cl5 Mo Cl1 . 2_666 173.47(4) no
Cl3 Mo Cl1 . 2_666 85.66(7) no
Cl4 Mo Cl1 . . 172.27(5) no
Cl2 Mo Cl1 . . 84.76(8) no
Cl5 Mo Cl1 . . 91.84(8) yes
Cl3 Mo Cl1 . . 84.67(8) no
Cl1 Mo Cl1 2_666 . 81.64(7) yes
Mo Cl1 Mo 2_666 . 98.36(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo Cl4 . 2.244(2) yes
Mo Cl2 . 2.246(2) yes
Mo Cl5 . 2.250(2) yes
Mo Cl3 . 2.255(2) yes
Mo Cl1 2_666 2.522(3) yes
Mo Cl1 . 2.533(3) yes
Cl1 Mo 2_666 2.522(3) yes
Mo Mo 2_666 3.825(4) yes
