Bis(2,2'-biimidazole-κ^2^<i>N</i>,<i>N</i>')bis(2-bromofumarato-κ<i>O</i>)copper(II)
Ying-Tao Ren; Hong-Ze Liang; Dan-Yi Wei; Acta Crystallographica Section E 64 (2008) m228–m229; doi:10.1107/S1600536807066585

data_2217131
_publ_section_title
Bis(2,2'-biimidazole-\k^2^<i>N</i>,<i>N</i>')bis(2-bromofumarato-\k<i>O</i>)copper(II)
_journal_coeditor_code           HY2105
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m228
_journal_page_last               m229
_journal_paper_doi               10.1107/S1600536807066585
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C4 H2 Br O4)2 (C6 H6 N4)2]'
_chemical_formula_moiety         'C20 H16 Br2 Cu N8 O8'
_chemical_formula_sum            'C20 H16 Br2 Cu N8 O8'
_chemical_formula_weight         719.77
_chemical_name_systematic
;
Bis(2,2'-biimidazole-\k^2^N,N')bis(2-bromofumarato-\kO)copper(II)
;
_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                83.130(10)
_cell_angle_beta                 84.21(3)
_cell_angle_gamma                87.56(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1650(14)
_cell_length_b                   8.6458(17)
_cell_length_c                   9.841(2)
_cell_measurement_reflns_used    2750
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.00
_cell_volume                     601.9(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson,1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5942
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    4.293
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             355
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+0.1925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                1655
_reflns_number_total             2717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2105.cif
_cod_data_source_block           I
_cod_database_code               2217131