Structure of (Ga~2~O~3~)~2~(ZnO)~13~ and a unified description of the homologous series (Ga~2~O~3~)~2~(ZnO)~2~~<i>n~+1</i>
Michiue, Yuichi; Kimizuka, Noboru; Kanke, Yasushi; Mori, Takao; Acta Crystallographica Section B 68 (2012) 250–260; doi:10.1107/S0108768112016084

data_2310031
_publ_section_title
;
 Structure of (Ga~2~O~3~)~2~(ZnO)~13~ and a unified description of the
 homologous series (Ga~2~O~3~)~2~(ZnO)~2~~<i>n~+1</i>
;
_journal_coeditor_code           DK5003
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              250
_journal_page_last               260
_journal_paper_doi               10.1107/S0108768112016084
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Ga0.889 O4.222 Zn2.889'
_chemical_formula_weight         318.4
_chemical_name_systematic        ' ?'
_space_group_ssg_name            C2/m(\a0\g)00
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 105.90(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   19.66(4)
_cell_length_b                   3.2487(5)
_cell_length_c                   1.6065(12)
_cell_measurement_temperature    293
_cell_modulation_dimension       1
_cell_subsystems_number          2
_cell_volume                     98.7(2)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_index_m_1_max 8
_diffrn_reflns_limit_index_m_1_min -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            14188
_diffrn_reflns_theta_full        45.38
_diffrn_reflns_theta_max         45.38
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    23.236
_exptl_crystal_density_diffrn    5.3552
_exptl_crystal_F_000             157
_refine_diff_density_max         3.28
_refine_diff_density_min         -3.55
_refine_ls_extinction_coef       310(20)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_all   2.98
_refine_ls_goodness_of_fit_gt    2.72
_refine_ls_number_constraints    13
_refine_ls_number_parameters     179
_refine_ls_number_reflns         7763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.0350
_refine_ls_shift/su_mean         0.0045
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0001I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.2022
_refine_ls_wR_factor_gt          0.1421
_reflns_number_gt                4676
_reflns_number_total             7763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dk5003.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               2310031
_jana_cell_commen_supercell_matrix_1_1 1
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 0
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 0
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 17
_jana_cell_commen_t_section_1    0