Poly[[μ~2~-1,2-bis(4-pyridyl)ethene-κ^2^<i>N</i>:<i>N</i>']-di-μ~3~-bromido-dicopper(I)]
Shen, Fwu Ming; Lush, Shie Fu; Acta Crystallographica Section E 66 (2010) m1071–; doi:10.1107/S1600536810030734

data_2228100
_publ_section_title
;
 Poly[[\m~2~-1,2-bis(4-pyridyl)ethene-\k^2^<i>N</i>:<i>N</i>']-di-\m~3~-bromido-dicopper(I)]
;
_journal_coeditor_code           XU5009
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1071
_journal_paper_doi               10.1107/S1600536810030734
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 Br2 (C12 H10 N2)]'
_chemical_formula_moiety         'C6 H5 Br Cu N'
_chemical_formula_sum            'C6 H5 Br Cu N'
_chemical_formula_weight         234.56
_chemical_name_systematic
;
Poly[[\m~2~-1,2-bis(4-pyridyl)ethene-\k^2^<i>N</i>:<i>N</i>']-di-\m~3~-bromido-
dicopper(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.149(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9066(3)
_cell_length_b                   15.1047(13)
_cell_length_c                   11.1050(9)
_cell_measurement_reflns_used    2187
_cell_measurement_temperature    294
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     652.64(9)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3454
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    9.360
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.905
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.297
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+3.3443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                1083
_reflns_number_total             1162
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5009.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228100
_cod_database_fobs_code          2228100