Bis[<i>N</i>-(4-bromophenyl)salicylaldimine]copper(II)
Elerman, Yalçin; Geselle, Marcus; Acta Crystallographica Section C 53 (1997) 549–551; doi:10.1107/S010827019601387X

data_2006097
_publ_contact_author
;
Yalcin ELERMAN
Dept. of Engineering Pyhsics,
Faculty of Sciences University of Ankara,
06100 Besevler - Ankara, Turkey
;
_publ_section_title
;
 Bis[<i>N</i>-(4-bromophenyl)salicylaldimine]copper(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              549
_journal_page_last               551
_journal_paper_doi               10.1107/S010827019601387X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu (C13 H9 Br N O)2]'
_chemical_formula_sum            'C26 H18 Br2 Cu N2 O2'
_chemical_formula_weight         613.78
_chemical_name_systematic
;
 bis[N-(4-bromophenyl)salicylaldimine]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.13(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.843(2)
_cell_length_b                   10.683(2)
_cell_length_c                   8.155(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      3.3
_cell_volume                     1190.7(4)
_computing_cell_refinement       'Enraf-Nonius SDP-Plus'
_computing_data_collection       'Enraf-Nonius SDP-Plus (Frenz, 1985)'
_computing_data_reduction        'Enraf-Nonius SDP-Plus'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  Xtal3.0
_computing_structure_refinement  'SHELXL93 (Sheldrick,1993)'
_computing_structure_solution    'Xtal3.0 (Hall & Stewart, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1656
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.3
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type
'\y scan (Kopfman & Huber, 1968; North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_obs          .0434
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0851P)^2^+0.7231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .1208
_reflns_number_observed          1229
_reflns_number_total             1656
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1096.cif
_cod_data_source_block           CF1096
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for atom 'Cu1' that was previously erroneously left out.

 Antanas Vaitkus,
 2017-02-10

 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0851P)^2^+0.7231P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0851P)^2^+0.7231P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1190.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H18 Cu N2 O2 Br2'
_cod_database_code               2006097
_cod_database_fobs_code          2006097