{2,2'-[4,5-Dibromo-<i>o</i>-phenylenebis(nitrilodimethylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(methanol-κ<i>O</i>)copper(II)
Xing, Jianxin; Acta Crystallographica Section E 65 (2009) m469–; doi:10.1107/S1600536809011179

data_2221438
_publ_section_title
{2,2'-[4,5-Dibromo-<i>o</i>-phenylenebis(nitrilodimethylidyne)]diphenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(methanol-\k<i>O</i>)copper(II)
_journal_coeditor_code           LH2794
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m469
_journal_paper_doi               10.1107/S1600536809011179
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C20 H12 Br2 N2 O2) (C H4 O)]'
_chemical_formula_moiety         'C21 H16 Br2 Cu N2 O3'
_chemical_formula_sum            'C21 H16 Br2 Cu N2 O3'
_chemical_formula_weight         567.72
_chemical_name_systematic
;
{2,2'-[4,5-Dibromo-<i>o</i>-phenylenebis(nitrilodimethylidyne)]diphenolato-
\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(methanol-\k<i>O</i>)copper(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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            4
_cell_length_a                   19.164(4)
_cell_length_b                   19.416(4)
_cell_length_c                   5.3287(10)
_cell_measurement_reflns_used    1834
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.234
_cell_measurement_theta_min      2.987
_cell_volume                     1982.7(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD 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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9881
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    5.158
_exptl_absorpt_correction_T_max  0.5536
_exptl_absorpt_correction_T_min  0.4105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.819
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2004
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0453P)^2^+5.5878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                1517
_reflns_number_total             2004
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2794.cif
_cod_data_source_block           I
_cod_original_cell_volume        1982.7(6)
_cod_database_code               2221438
_cod_database_fobs_code          2221438