data_2009646
_publ_section_title
;
 LiGaSi₂O₆
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              487
_journal_page_last               488
_journal_paper_doi               10.1107/S0108270193009606
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Ga Li O6 Si2'
_chemical_formula_sum            'Ga Li O6 Si2'
_chemical_formula_weight         228.83
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 110.244(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.5610(10)
_cell_length_b                   8.5690(10)
_cell_length_c                   5.2680(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      37
_cell_measurement_theta_min      33
_cell_volume                     404.94(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1309
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        -0.8
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.29
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.75
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.6
_refine_diff_density_min         -1.0
_refine_ls_extinction_coef       12.6E-6
_refine_ls_extinction_method     'isotropic secondary'
_refine_ls_goodness_of_fit_obs   1.7
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1268
_refine_ls_R_factor_obs          0.017
_refine_ls_shift/esd_max         <0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ(F)²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1268
_reflns_number_total             1309
_reflns_observed_criterion       I>1.5\s(I)
_[local]_cod_data_source_file    oh1040.cif
_[local]_cod_data_source_block   oh1040_structure_1_of_1
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F)^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        404.90(5)
_cod_database_code               2009646
_amcsd_database_code             AMCSD#0009982
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Li .0 .2642(5) 0.25 .0184(7)
Ga .0 .90154(2) 0.25 .00461(3)
Si .29673(3) .09112(3) .26088(6) .00443(5)
O(1) .11357(8) .08377(8) .1442(1) .00540(10)
O(2) .36547(8) .26160(9) .3232(1) .00860(10)
O(3) .35682(7) .00010(10) .0491(2) .00960(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Si O(2) 115.05(4) yes
O(1) Si O(3) 108.04(4) yes
O(1) Si O(3) 108.49(4) yes
O(2) Si O(3) 111.39(5) yes
O(2) Si O(3) 105.19(4) yes
O(3) Si O(3) 108.46(4) yes
O(1) Ga O(1) 83.00(3) yes
O(1) Ga O(2) 88.08(3) yes
O(1) Ga O(1) 94.88(3) yes
O(1) Ga O(1) 79.63(3) yes
O(1) Ga O(2) 95.10(3) yes
O(1) Ga O(2) 89.51(3) yes
O(2) Ga O(2) 101.40(3) yes
Si O(3) Si 141.21(5) yes
Ga O(1) Ga 100.37(3) yes
O(3) O(3) O(3) 180.000(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Si O(1) 1.6440(10) yes
Si O(2) 1.5890(10) yes
Si O(3) 1.6200(10) yes
Si O(3) 1.6260(10) yes
O(1) O(2) 2.7280(10) yes
O(1) O(3) 2.6420(10) yes
O(1) O(3) 2.6540(10) yes
O(2) O(3) 2.6510(10) yes
O(2) O(3) 2.5540(10) yes
O(3) O(3) 2.6340(10) yes
Si Si 3.0620(4) yes
Li O(1) 2.073(3) yes
Li O(2) 2.1810(10) yes
Li O(3) 2.466(3) yes
Ga O(1) 2.0850(10) yes
Ga O(1) 1.9870(10) yes
Ga O(2) 1.8930(10) yes
O(1) O(1) 2.7630(10) yes
O(2) O(2) 2.9300(10) yes
O(1) O(2) 2.7690(10) yes
O(1) O(1) 3.0000(10) yes
O(1) O(2) 2.8630(10) yes
O(1) O(2) 2.7320(10) yes
O(1) O(1) 2.6080(10) yes
Ga Ga 3.12800(10) yes
