<i>catena</i>-Poly[[[μ-5,5'-di-2-pyridyl-1,1'-(<i>p</i>-phenylenedimethylene)bis(1<i>H</i>-tetrazole)]-[chloridocopper(II)]-di-μ-chlorido-[chloridocopper(II)]] acetonitrile solvate]
Lei Li; Tong-Liang Hu; Xian-He Bu; Acta Crystallographica Section E 63 (2007) m1393–m1394; doi:10.1107/S1600536807016704

data_2213400
_publ_section_title
;<i>catena</i>-Poly[[[\m-5,5'-di-2-pyridyl-1,1'-(<i>p</i>-phenylenedimethylene)bis(1<i>H</i>-tetrazole)]-[chloridocopper(II)]-di-\m-chlorido-[chloridocopper(II)]]
 acetonitrile solvate]
;
_journal_coeditor_code           HK2223
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1393
_journal_page_last               m1394
_journal_paper_doi               10.1107/S1600536807016704
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 Cl4 (C20 H16 N10)], C2 H3 N'
_chemical_formula_moiety         'C20 H16 Cl4 Cu2 N10, 2(C2 H3 N)'
_chemical_formula_sum            'C24 H22 Cl4 Cu2 N12'
_chemical_formula_weight         747.44
_chemical_name_systematic
;
catena-Poly[[\m-5,5'-di-2-pyridyl-1,1'-(p-
phenylenedimethylene)bis(1H-tetrazole)]-[chloridocopper(II)]-di-\m-chlorido-
[chloridocopper(II)] acetonitrile solvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7541(16)
_cell_length_b                   17.086(3)
_cell_length_c                   11.383(2)
_cell_measurement_reflns_used    3453
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.8684
_cell_measurement_theta_min      1.8099
_cell_volume                     1490.7(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_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      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       \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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8990
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.6975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.2933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                2196
_reflns_number_total             2625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2223.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2020-03-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H11 Cl2 Cu N6'
_cod_original_formula_weight         373.72
_cod_original_formula_moiety         'C10 H8 Cl2 Cu N5, C2 H3 N'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        1490.6(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213400
_cod_database_fobs_code          2213400