[Cu(H4C3N2S)Cl2]n, an Unprecedented Diazole-Bridged One-Dimensional Copper Halide: Synthesis, Structure, and Magnetic Properties
Jun-Ling Song; Zhen-Chao Dong; Hui-Yi Zeng; Wen-Bo Zhou; Takashi Naka; Qiang Wei; Jiang-Gao Mao; Guo; Jin-Shun Huang; Inorganic Chemistry 42 (2003) 2136–2140; doi:10.1021/ic025976m

data_4313388
_publ_section_title
;
 [Cu(H4C3N2S)Cl2]n, an Unprecedented Diazole-Bridged One-Dimensional
 Copper Halide: Synthesis, Structure, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2136
_journal_page_last               2140
_journal_paper_doi               10.1021/ic025976m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C3 H4 Cl2 Cu N2 S'
_chemical_formula_weight         234.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.737(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1546(5)
_cell_length_b                   11.9203(8)
_cell_length_c                   7.1098(4)
_cell_measurement_temperature    293(2)
_cell_volume                     681.15(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2576
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    4.195
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.1776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                995
_reflns_number_total             1196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025976msi20030106_081016.cif
_cod_data_source_block           sjl-Cu-chain-C3H4Cl2CuN2S
_cod_database_code               4313388