<i>catena</i>-Poly[[[4-bromo-2-(2-pyridylmethyliminomethyl)phenolato]copper(II)]-μ-chloro]
Sun, Yu-Xi; Gao, Yi-Zhen; Zhang, Hong-Lin; Kong, De-Sheng; Yu, You; Acta Crystallographica Section E 61 (2005) m1055–m1057; doi:10.1107/S1600536805013401

data_2206081
_publ_section_title
<i>catena</i>-Poly[[[4-bromo-2-(2-pyridylmethyliminomethyl)phenolato]copper(II)]-\m-chloro]
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1055
_journal_page_last               m1057
_journal_paper_doi               10.1107/S1600536805013401
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C13 H10 Br N2 O) Cl]'
_chemical_formula_moiety         'C13 H10 Br Cl Cu N2 O'
_chemical_formula_sum            'C13 H10 Br Cl Cu N2 O'
_chemical_formula_weight         389.13
_chemical_name_systematic
;
catena-Poly[[[4-bromo-2-(2-pyridylmethyliminomethyl)phenolato]copper(II)]-
\m-chloro]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.9131(5)
_cell_length_b                   13.5720(8)
_cell_length_c                   25.0065(14)
_cell_measurement_reflns_used    4538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.577
_cell_measurement_theta_min      3.002
_cell_volume                     2685.6(3)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.1056
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28303
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.792
_exptl_absorpt_correction_T_max  0.8696
_exptl_absorpt_correction_T_min  0.4475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0413P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                1828
_reflns_number_total             3073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6197.cif
_cod_data_source_block           I
_cod_database_code               2206081
_cod_database_fobs_code          2206081