Synthesis, Characterization, and Bonding of Two New Heteropolychalcogenides: α-CsCu(SxSe4-x) and CsCu(SxSe6-x)
Casey C. Raymond; Peter K. Dorhout; Inorganic Chemistry 35 (1996) 5634–5641; doi:10.1021/ic9516370

data_4323898
_publ_contact_author
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      Peter K. Dorhout
      Department of Chemistry
      Colorado State University
      Fort Collins, CO  80523  USA
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_publ_contact_author_email       pkd@lamar.colostate.edu
_publ_contact_author_fax         970-491-1801
_publ_contact_author_phone       970-491-0624
_publ_section_title
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 Synthesis, Characterization, and Bonding of Two New
 Heteropolychalcogenides: \a-CsCu(SxSe4-x) and CsCu(SxSe6-x)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5634
_journal_page_last               5641
_journal_paper_doi               10.1021/ic9516370
_journal_volume                  35
_journal_year                    1996
_chemical_compound_source        synthesized
_chemical_formula_sum            'Cs Cu S2 Se2'
_chemical_formula_weight         418.49
_chemical_name_common            'cesium copper diselenodisulfide '
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4390(10)
_cell_length_b                   8.878(2)
_cell_length_c                   13.762(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      4.75
_cell_volume                     664.5(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXL-93 (Sheldrick, 1993)'
_computing_publication_material  'Siemens SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'Siemens SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Siemens SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\q-2\q 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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2647
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.73
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.131
_exptl_absorpt_correction_T_max  0.018
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'clear, dark red'
_exptl_crystal_density_diffrn    4.183
_exptl_crystal_description       rods
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_obs          0.0395
_refine_ls_shift/esd_max         0.028
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0958
_refine_ls_wR_factor_obs         0.0919
_reflns_number_observed          1041
_reflns_number_total             1175
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9516370_2.cif
_cod_data_source_block           pd13
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4323898