Crystal structure of bis{1-[3-(2-hydroxy-3,5-dibromobenzylideneamino)phenyl]ethanone-k2N,O}copper(II), Cu(C15H9Br2NO2)2
Rui-Li Fu; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 279–; doi:

data_8103342
_publ_section_title
;
 Crystal structure of
 bis{1-[3-(2-hydroxy-3,5-dibromobenzylideneamino)phenyl]ethanone-k2N,O}copper(II),
 Cu(C15H9Br2NO2)2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              279
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         'C30 H18 Br4 O4 N2 Cu'
_chemical_formula_sum            'C30 H18 Br4 Cu N2 O4'
_chemical_formula_weight         854
_chemical_melting_point          ?
_chemical_name_systematic
;
Bis((1-aminophenyl)ethanone-3-N-(3,5-dibromo-2-hydroxybenzal
dehyde))-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
_audit_update_record
;
2011-09-23 # Formatted by publCIF
;
_cell_angle_alpha                75.775(9)
_cell_angle_beta                 76.767(9)
_cell_angle_gamma                80.645(9)
_cell_formula_units_Z            2
_cell_length_a                   8.0200(8)
_cell_length_b                   9.3672(10)
_cell_length_c                   10.5894(11)
_cell_measurement_reflns_used    1661
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.7931
_cell_measurement_theta_min      4.3881
_cell_volume                     745.88(14)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97[1]
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra''
_diffrn_measurement_method       '\w scans'
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0644
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4806
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    6.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             413
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.680
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0654
_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^)+(0.1321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                1796
_reflns_number_total             2613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3685.cff
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        745.88(13)
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C30 H18 Br4 O4 N2 Cu'
_cod_database_code               8103342