K2MM'3Se6 (M = Cu, Ag; M' = Ga, In), A New Series of Metal Chalcogenides with Chain-Sublayer-Chain Slabs:\ιnfty1[M'Se4]-\ιnfty2[(MSe4)(M'Se4)]-\ιnfty1[M'Se4]
Ma, Hong-Wei; Guo, Guo-Cong; Wang, Ming-Sheng; Zhou, Guo-Wei; Lin, Shan-Hou; Dong, Zhen-Chao; Huang, Jin-Shun; Inorganic Chemistry 42 (2003) 1366–1370; doi:10.1021/ic025936i

data_4313155
_publ_section_title
;
 K2MM'3Se6 (M = Cu, Ag; M' = Ga, In), A New Series of Metal Chalcogenides
 with Chain-Sublayer-Chain
 Slabs:\\infty1[M'Se4]-\\infty2[(MSe4)(M'Se4)]-\\infty1[M'Se4]
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1366
_journal_page_last               1370
_journal_paper_doi               10.1021/ic025936i
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Cu In3 K2 Se6'
_chemical_formula_weight         959.96
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.445(2)
_cell_length_b                   11.495(2)
_cell_length_c                   21.263(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2772.3(9)
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w scans'
_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  0.1201
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4095
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    22.749
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   Psi
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    4.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.728
_refine_diff_density_min         -2.547
_refine_diff_density_rms         0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                2724
_reflns_number_total             3994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025936i_s1.cif
_cod_data_source_block           001
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2020-10-02

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2772.2(10)
_cod_database_code               4313155