Low Temperature Synthesis and Structures of the Alkaline Earth Metal Chalcogenides Ba3Cu4SbS6OH, BaCuSbS3 and BaCu2S2
Ma, Zhimin; Weng, Fan; Wang, Qiuran; Tang, Qun; Zhang, Ganghua; Chong, Zheng; Han, Ray P.S.; Huang, Fu Qiang; RSC Advances  (2014) –; doi:10.1039/c3ra46878j

data_7217015
_publ_section_title
;
 Low Temperature Synthesis and Structures of the Alkaline Earth Metal
 Chalcogenides Ba3Cu4SbS6OH, BaCuSbS3 and BaCu2S2
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/c3ra46878j
_journal_year                    2014
_chemical_formula_sum            'Ba Cu2 S2'
_chemical_formula_weight         328.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2458(9)
_cell_length_b                   10.3523(10)
_cell_length_c                   4.0389(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     386.58(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.859
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1037
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         3.94
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    21.806
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.1211
_exptl_crystal_size_mid          0.1112
_exptl_crystal_size_min          0.1121
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.333
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         636
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          1.225
_refine_ls_shift/su_mean         0.140
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                549
_reflns_number_total             636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra46878j2.cif
_cod_data_source_block           exp_1591
_cod_original_cell_volume        386.59(7)
_cod_database_code               7217015