<i>catena</i>-Poly[{μ~3~-4,4',6,6'-tetrabromo-2,2'-[butane-1,4-diylbis(nitrilomethanylylidene)]diphenolato}{μ~2~-4,4',6,6'-tetrabromo-2,2'-[butane-1,4-diylbis(nitrilomethanylylidene)]diphenolato}dicopper(II)]
Kargar, Hadi; Kia, Reza; Adabi Ardakani, Amir; Tahir, Muhammad Nawaz; Acta Crystallographica Section E 68 (2012) m1018–m1019; doi:10.1107/S1600536812029285

data_2235610
_publ_section_title
;
 <i>catena</i>-Poly[{\m~3~-4,4',6,6'-tetrabromo-2,2'-[butane-1,4-diylbis(nitrilomethanylylidene)]diphenolato}{\m~2~-4,4',6,6'-tetrabromo-2,2'-[butane-1,4-diylbis(nitrilomethanylylidene)]diphenolato}dicopper(II)]
;
_journal_coeditor_code           RZ2776
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1018
_journal_page_last               m1019
_journal_paper_doi               10.1107/S1600536812029285
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C18 H14 Br4 N2 O2)2]'
_chemical_formula_moiety         'C36 H27 Br8 Cu2 N4 O4'
_chemical_formula_sum            'C36 H27 Br8 Cu2 N4 O4'
_chemical_formula_weight         1345.98
_chemical_name_systematic
;
<i>catena</i>-Poly[{\m~3~-4,4',6,6'-tetrabromo-2,2'-[butane-1,4-
diylbis(nitrilomethanylylidene)]diphenolato}{\m~2~-4,4',6,6'-tetrabromo-
2,2'-[butane-1,4-diylbis(nitrilomethanylylidene)]diphenolato}dicopper(II)]
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   27.4100(11)
_cell_length_b                   7.9055(4)
_cell_length_c                   18.8291(7)
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.45
_cell_volume                     4080.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33878
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.921
_exptl_absorpt_correction_T_max  0.3294
_exptl_absorpt_correction_T_min  0.1415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2001)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.448
_refine_ls_abs_structure_details 'Flack (1983), 4178 Friedel pairs'
_refine_ls_abs_structure_Flack   0.069(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8854
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0125P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                5887
_reflns_number_total             8854
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2776.cif
_cod_data_source_block           I
_cod_database_code               2235610
_cod_database_fobs_code          2235610