RbGd~2~CuS~4~
Yao, Jiyong; Ibers, James A.; Acta Crystallographica Section E 60 (2004) i95–i96; doi:10.1107/S1600536804016460

data_2204096
_publ_section_title
;
 RbGd~2~CuS~4~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i95
_journal_page_last               i96
_journal_paper_doi               10.1107/S1600536804016460
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Rb Gd2 Cu S4'
_chemical_formula_structural     'Rb Gd2 Cu S4'
_chemical_formula_sum            'Cu Gd2 Rb S4'
_chemical_formula_weight         591.75
_chemical_name_systematic
;
Rubidium digadolinium copper tetrasulfide
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.0030(3)
_cell_length_b                   13.7095(10)
_cell_length_c                   13.8146(10)
_cell_measurement_reflns_used    4160
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.95
_cell_volume                     758.13(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4276
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.440
_exptl_absorpt_correction_T_max  0.12202
_exptl_absorpt_correction_T_min  0.01241
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
face indexed (SHELXTL; Sheldrick, 2003)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.184
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.116
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.198
_refine_ls_extinction_coef       0.0049(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.403
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.403
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                542
_reflns_number_total             546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6025.cif
_cod_data_source_block           I
_cod_database_code               2204096
_cod_database_fobs_code          2204096