<i>catena</i>-Poly[[bis(isothiocyanato-κ<i>N</i>)copper(II)]bis(μ-1,1'-methylenedi-1<i>H</i>-imidazole-κ<i>N</i>^3^:κ<i>N</i>^3'^)]
Cui, Guang-Hua; Dong, Gui-Ying; Ribas Joan; Acta Crystallographica Section E 62 (2006) m523–m525; doi:10.1107/S1600536806004843

data_2208383
_publ_section_title
<i>catena</i>-Poly[[bis(isothiocyanato-\k<i>N</i>)copper(II)]bis(\m-1,1'-methylenedi-1<i>H</i>-imidazole-\k<i>N</i>^3^:\k<i>N</i>^3'^)]
_journal_coeditor_code           LH6595
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m523
_journal_page_last               m525
_journal_paper_doi               10.1107/S1600536806004843
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (N C S)2 (C7 H8 N4)2]'
_chemical_formula_moiety         'C16 H16 Cu N10 S2'
_chemical_formula_sum            'C16 H16 Cu N10 S2'
_chemical_formula_weight         476.05
_chemical_name_systematic
;
catena-Poly[[bis(isothiocyanato-\kN)copper(II)]bis(\m-1,1'-methylenedi-1H-
imidazole-\kN^3^:\kN^3'^)]
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.877(3)
_cell_length_b                   15.602(6)
_cell_length_c                   14.170(4)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.61
_cell_volume                     1962.5(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5534
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.8127
_exptl_absorpt_correction_T_min  0.7737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0384P)^2^+0.5699P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                872
_reflns_number_total             1082
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6595.cif
_cod_data_source_block           I
_cod_original_cell_volume        1962.5(12)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2208383
_cod_database_fobs_code          2208383