Crystal structure of bis(2,4-dibromo-6-{(E)[(4-fluorobenzyl)imino]methyl}phenolato-κ2 N,O) copper(II), C28H18Br4F2N2O2Cu
Lu, Qiong; Lei, KeWei; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 591–592; doi:10.1515/ncrs-2015-0200

data_8106948
_publ_section_title
;
 Crystal structure of
 bis(2,4-dibromo-6-{(E)[(4-fluorobenzyl)imino]methyl}phenolato-\k2 N,O)
 copper(II), C28H18Br4F2N2O2Cu
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              591
_journal_page_last               592
_journal_paper_doi               10.1515/ncrs-2015-0200
_journal_volume                  231
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Cu, 2(C14 H9 Br2  F N O) '
_chemical_formula_sum            'C28 H18 Br4 Cu F2 N2 O2'
_chemical_formula_weight         835.59
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 121.182(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6518(8)
_cell_length_b                   9.6738(5)
_cell_length_c                   11.1907(6)
_cell_measurement_reflns_used    1675
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.8130
_cell_measurement_theta_min      2.8101
_cell_volume                     1357.00(17)
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'smtbx-flip (Bourhis, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
_diffrn_measurement_device_type   'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method        '\w scans'
_diffrn_orient_matrix_UB_11       -0.0454728000
_diffrn_orient_matrix_UB_12       -0.0341401000
_diffrn_orient_matrix_UB_13       -0.0542571000
_diffrn_orient_matrix_UB_21       0.0276394000
_diffrn_orient_matrix_UB_22       -0.0639345000
_diffrn_orient_matrix_UB_23       0.0211636000
_diffrn_orient_matrix_UB_31       -0.0192416000
_diffrn_orient_matrix_UB_32       -0.0109571000
_diffrn_orient_matrix_UB_33       0.0458162000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength      0.7107
_diffrn_source                    'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%         ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_number          ?
_reflns_number_gt                 1994
_reflns_number_total              2469
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      26.32
_reflns_threshold_expression      >2sigma(I)

;
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_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            6394
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    6.738
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             806.0
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2415
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0723
_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^)+(0.1233P)^2^+0.2416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1966
_cod_data_source_file            suppl_ncrs-2015-0200_suppl.cif
_cod_data_source_block           0611-leikw031
_cod_original_cell_volume        1357
_cod_original_formula_sum        'C28 H18 Br4 Cu F2 N2 O2 '
_cod_database_code               8106948