<i>trans</i>-Bis[2-(2-bromobenzamido)-1,3-oxazoline(1{-})-κ^2^<i>N</i>^1^,<i>O</i>]copper(II)
Yu-Wei Chang; Jing-Jun Yang; Acta Crystallographica Section E 63 (2007) m2126–m2126; doi:10.1107/S1600536807033272

data_2214873
_publ_section_title
<i>trans</i>-Bis[2-(2-bromobenzamido)-1,3-oxazoline(1{-})-\k^2^<i>N</i>^1^,<i>O</i>]copper(II)
_journal_coeditor_code           TK2176
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2126
_journal_page_last               m2126
_journal_paper_doi               10.1107/S1600536807033272
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C10 H8 Br1 N2 O2)2]'
_chemical_formula_moiety         'C20 H16 Br2 Cu N4 O4'
_chemical_formula_sum            'C20 H16 Br2 Cu N4 O4'
_chemical_formula_weight         599.73
_chemical_name_systematic
;
trans-Bis[2-(2-bromobenzamido)-1,3-oxazoline(1-)-\k^2^N^1^,O]copper(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4637(9)
_cell_length_b                   11.9265(9)
_cell_length_c                   14.9016(12)
_cell_measurement_reflns_used    4720
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.2
_cell_volume                     2037.4(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10306
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    5.032
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.046
_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^)+(0.0539P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.102
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                1580
_reflns_number_total             2006
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2176.cif
_cod_data_source_block           I
_cod_database_code               2214873
_cod_database_fobs_code          2214873