<i>catena</i>-Poly[[di-μ-bromido-dicopper(I)]bis[μ-η^2^,σ^1^-4-(2-allyl-2<i>H</i>-tetrazol-5-yl)pyridine]]
Wang, Wei; Acta Crystallographica Section E 64 (2008) m902–; doi:10.1107/S1600536808012439

data_2218671
_publ_section_title
<i>catena</i>-Poly[[di-\m-bromido-dicopper(I)]bis[\m-\h^2^,\s^1^-4-(2-allyl-2<i>H</i>-tetrazol-5-yl)pyridine]]
_journal_coeditor_code           DN2345
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m902
_journal_paper_doi               10.1107/S1600536808012439
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu Br (C9 H9 N5)]'
_chemical_formula_moiety         'C9 H9 Br Cu N5'
_chemical_formula_sum            'C9 H9 Br Cu N5'
_chemical_formula_weight         330.66
_chemical_name_systematic
;
catena-Poly[[di-\m-bromido-dicopper(I)]bis[\m-\h^2^,\s^1^-
4-(2-allyl-2<i>H</i>-tetrazol-5-yl)pyridine]]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 129.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.502(3)
_cell_length_b                   12.047(2)
_cell_length_c                   13.664(3)
_cell_measurement_reflns_used    10074
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      3.02
_cell_volume                     2222.4(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
;
ORTEPIII (Johnson & Burnett, 1997) and ORTEP32 for Windows (Farrugia,
1997)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury2'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11222
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    5.539
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.767
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0387
_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^)+(0.03P)^2^+4.1679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                1962
_reflns_number_total             2552
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2345.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218671
_cod_database_fobs_code          2218671