<i>catena</i>-Poly[[[μ-1,4-bis(imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^]bis[dichlorocopper(II)]]-bis[μ-1,4-bis(imidazol-1-ylmethyl)benzene]-1:1'κ^2^<i>N</i>^3^:<i>N</i>^3'^;2:2'κ^2^<i>N</i>^3^:<i>N</i>^3'^]
Tao Li; Sheng-Min Hu; Shao-Wu Du; Acta Crystallographica Section C 61 (2005) m409–m411; doi:10.1107/S0108270105019682

data_2014970
_publ_section_title
<i>catena</i>-Poly[[[\m-1,4-bis(imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^]bis[dichlorocopper(II)]]-bis[\m-1,4-bis(imidazol-1-ylmethyl)benzene]-1:1'\k^2^<i>N</i>^3^:<i>N</i>^3'^;2:2'\k^2^<i>N</i>^3^:<i>N</i>^3'^]
_journal_coeditor_code           DN1091
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m409
_journal_page_last               m411
_journal_paper_doi               10.1107/S0108270105019682
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 Cl4 (C14 H14 N4)3]'
_chemical_formula_moiety         'C21 H21 Cl2 Cu N6'
_chemical_formula_sum            'C21 H21 Cl2 Cu N6'
_chemical_formula_weight         491.89
_chemical_name_systematic
;
catena-Poly[[[\m-1,4-bis(imidazol-1-ylmethyl)benzene-
\k^2^N^3^:N^3'^]bis[dichlorocopper(II)]]-bis[\m-1,4-bis(imidazol-1-
ylmethyl)benzene]-1:1'\k^2^N^3^:N^3'^;2:2'\k^2^N^3^:N^3'^]
;
_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                105.963(5)
_cell_angle_beta                 99.760(7)
_cell_angle_gamma                98.062(3)
_cell_formula_units_Z            2
_cell_length_a                   9.752(5)
_cell_length_b                   9.894(6)
_cell_length_c                   11.685(6)
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1436
_cell_volume                     1047.3(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corporation, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD-profile-fitting
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8202
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku Corporation, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.648
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0299P)^2^+0.7403P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3590
_reflns_number_total             4736
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn1091.cif
_cod_data_source_block           I
_cod_database_code               2014970
_cod_database_fobs_code          2014970