Synthesis, structure, and electronic structure of CsAgGa2Se4
Mei, Dajiang; Yin, Wenlong; Feng, Kai; Bai, Lei; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng; Journal of Solid State Chemistry 186 (2012) 54–57; doi:10.1016/j.jssc.2011.11.014

data_1563035
_publ_section_title
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 Synthesis, structure, and electronic structure of CsAgGa2Se4
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              54
_journal_page_last               57
_journal_paper_doi               10.1016/j.jssc.2011.11.014
_journal_volume                  186
_journal_year                    2012
_chemical_formula_sum            'Ag Cs Ga2 Se4'
_chemical_formula_weight         696.06
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.225(2)
_cell_length_b                   7.9443(16)
_cell_length_c                   21.303(4)
_cell_measurement_temperature    93(2)
_cell_volume                     1850.3(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8745
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    27.404
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0730
_exptl_crystal_size_min          0.0250
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.368
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+48.4830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                1753
_reflns_number_total             2257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-186-54.cif
_cod_data_source_block           finalt
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1563035