Coordination Polymers of Copper(I) Halides and Neutral Heterocyclic Thiones with New Coordination Modes
Dan Li; Wen-Juan Shi; Lei Hou; Inorganic Chemistry 44 (2005) 3907–3913; doi:10.1021/ic050209j

data_4308930
_publ_section_title
;
Coordination Polymers of Copper(I) Halides and Neutral Heterocyclic Thiones
with New Coordination Modes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3907
_journal_page_last               3913
_journal_paper_doi               10.1021/ic050209j
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C16 H16 Br4 Cu4 N8 S4'
_chemical_formula_weight         1022.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.579(2)
_cell_angle_beta                 81.452(2)
_cell_angle_gamma                63.055(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4238(8)
_cell_length_b                   7.5749(8)
_cell_length_c                   13.4896(15)
_cell_measurement_temperature    293(2)
_cell_volume                     667.87(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5860
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    9.463
_exptl_crystal_colour            Dark_red
_exptl_crystal_density_diffrn    2.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          1.057
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.9135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                2546
_reflns_number_total             3031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050209jsi20050207_015724.cif
_cod_data_source_block           1
_cod_database_code               4308930