Bis[μ-<i>N</i>'-(5-bromo-3-methoxy-2-oxidobenzylidene)-2-hydroxybenzohydrazidato]bis[(<i>N</i>,<i>N</i>-dimethylformamide)copper(II)]
Zhao, Shunsheng; Li, Lanlan; Liu, Xiangrong; Feng, Weixu; Lü, Xingqiang; Acta Crystallographica Section E 68 (2012) m1216–; doi:10.1107/S1600536812036100

data_2236106
_publ_section_title
;
 Bis[\m-<i>N</i>'-(5-bromo-3-methoxy-2-oxidobenzylidene)-2-hydroxybenzohydrazidato]bis[(<i>N</i>,<i>N</i>-dimethylformamide)copper(II)]
;
_journal_coeditor_code           BT5995
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1216
_journal_paper_doi               10.1107/S1600536812036100
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C15 H11 Br N2 O4)2 (C3 H7 N O)2]'
_chemical_formula_moiety         'C36 H36 Br2 Cu2 N6 O10'
_chemical_formula_sum            'C36 H36 Br2 Cu2 N6 O10'
_chemical_formula_weight         999.61
_chemical_name_systematic
;
Bis[\m-<i>N</i>'-(5-bromo-3-methoxy-2-
oxidobenzylidene)-2-hydroxybenzohydrazidato]bis[(<i>N</i>,<i>N</i>-
dimethylformamide)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           SHELXL97
_cell_angle_alpha                90.446(3)
_cell_angle_beta                 97.850(3)
_cell_angle_gamma                101.688(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3861(17)
_cell_length_b                   9.5795(19)
_cell_length_c                   12.275(3)
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      1.79
_cell_volume                     956.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice \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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5880
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    3.268
_exptl_absorpt_correction_T_max  0.6196
_exptl_absorpt_correction_T_min  0.3714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0690P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                2957
_reflns_number_total             4354
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5995.cif
_cod_data_source_block           I
_cod_original_cell_volume        956.0(3)
_cod_database_code               2236106
_cod_database_fobs_code          2236106