<i>catena</i>-Poly[[bromidocopper(I)]-μ-η^2^,σ^1^-3-(2-allyl-2<i>H</i>-tetrazol-5-yl)pyridine]
Wang, Wei; Acta Crystallographica Section E 64 (2008) m759–; doi:10.1107/S1600536808010313

data_2218385
_publ_section_title
<i>catena</i>-Poly[[bromidocopper(I)]-\m-\h^2^,\s^1^-3-(2-allyl-2<i>H</i>-tetrazol-5-yl)pyridine]
_journal_coeditor_code           DN2335
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m759
_journal_paper_doi               10.1107/S1600536808010313
_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
;
<i>catena</i>-Poly[[bromidocopper(I)]-\m-\h^2^,\s^1^-3-(2-allyl-2<i>H</i>-
tetrazol-5-yl)pyridine]
;
_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                80.15(3)
_cell_angle_beta                 76.02(3)
_cell_angle_gamma                85.13(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4464(15)
_cell_length_b                   7.7982(16)
_cell_length_c                   9.940(2)
_cell_measurement_reflns_used    5524
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      3.12
_cell_volume                     551.3(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and CAMERON (Pearce <i>et al.</i>,  2000)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5748
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    5.582
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0241P)^2^+0.2889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                2173
_reflns_number_total             2522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2335.cif
_cod_data_source_block           I
_cod_database_code               2218385
_cod_database_fobs_code          2218385