{4,4'-Dibromo-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}copper(II)
Xie, Qing-Fan; Chen, Yan-Min; Huang, Miao-Ling; Acta Crystallographica Section E 65 (2009) m903–; doi:10.1107/S1600536809024015

data_2222884
_publ_section_title
{4,4'-Dibromo-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}copper(II)
_journal_coeditor_code           TK2481
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m903
_journal_paper_doi               10.1107/S1600536809024015
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C16 H12 Br2 N2 O2)]'
_chemical_formula_moiety         'C16 H12 Br2 Cu1 N2 O2'
_chemical_formula_sum            'C16 H12 Br2 Cu N2 O2'
_chemical_formula_weight         487.68
_chemical_name_systematic
;
{4,4'-Dibromo-2,2'-[ethane-1,2-\
diylbis(nitrilomethylidyne)]diphenolato}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                115.601(6)
_cell_angle_beta                 92.866(4)
_cell_angle_gamma                101.527(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2848(4)
_cell_length_b                   9.6302(5)
_cell_length_c                   10.9984(6)
_cell_measurement_reflns_used    3643
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.4
_cell_volume                     766.10(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f
;
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.039
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6303
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.651
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.059
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                2128
_reflns_number_total             2641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2481.cif
_cod_data_source_block           I
_cod_original_cell_volume        766.10(7)
_cod_original_formula_sum        'C16 H12 Br2 Cu1 N2 O2'
_cod_database_code               2222884
_cod_database_fobs_code          2222884