RbHo~2~Cu~3~S~5~
Yao, Jiyong; Ibers, James A.; Acta Crystallographica Section E 60 (2004) i118–i119; doi:10.1107/S1600536804019786

data_2204122
_publ_section_title
;
 RbHo~2~Cu~3~S~5~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i118
_journal_page_last               i119
_journal_paper_doi               10.1107/S1600536804019786
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Rb Ho2 Cu3 S5'
_chemical_formula_structural     'Rb Ho2 Cu3 S5'
_chemical_formula_sum            'Cu3 Ho2 Rb S5'
_chemical_formula_weight         766.25
_chemical_name_systematic
;
rubidium diholmium tricopper pentasulfide
;
_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                   3.9451(11)
_cell_length_b                   13.915(4)
_cell_length_c                   16.408(5)
_cell_measurement_reflns_used    4507
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.48
_cell_volume                     900.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_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 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker 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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5433
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    30.774
_exptl_absorpt_correction_T_max  0.40492
_exptl_absorpt_correction_T_min  0.04728
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.371
_refine_diff_density_min         -2.546
_refine_ls_extinction_coef       0.00404(19)
_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   1.389
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.389
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.03P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                661
_reflns_number_total             673
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6161.cif
_cod_data_source_block           I
_cod_original_cell_volume        900.8(4)
_cod_database_code               2204122
_cod_database_fobs_code          2204122