Dibromo(pyridoxal semicarbazone-κ^3^<i>N</i>^1^,<i>O</i>^3^,<i>O</i>^3'^)copper(II)
Poleti, Dejan; Karanović, Ljiljana; Leovac, Vukadin M.; Jevtović, Violeta S.; Acta Crystallographica Section C 59 (2003) m73–m75; doi:10.1107/S0108270103001215

data_2013189
_publ_section_title
;
 Dibromo(pyridoxal
 semicarbazone-\k^3^<i>N</i>^1^,<i>O</i>^3^,<i>O</i>^3'^)copper(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m73
_journal_page_last               m75
_journal_paper_doi               10.1107/S0108270103001215
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu Br2 (C9 H12 N4 O3)]'
_chemical_formula_moiety         'C9 H12 Br2 Cu N4 O3'
_chemical_formula_sum            'C9 H12 Br2 Cu N4 O3'
_chemical_formula_weight         447.59
_chemical_name_systematic
;
Dibromo(pyridoxal semicarbazone-\k^3^N^1^,O^3^,O^3'^)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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.965(3)
_cell_angle_beta                 97.881(2)
_cell_angle_gamma                108.709(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5764(10)
_cell_length_b                   8.7614(11)
_cell_length_c                   10.8154(14)
_cell_measurement_reflns_used    769
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      56.71
_cell_measurement_theta_min      4.93
_cell_volume                     670.05(15)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics
'ORTEX-8a (McArdle, 1995; Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1983, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 81.92
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Model CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.067
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7646
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    7.601
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Bruker, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.56
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0213P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.058
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                2678
_reflns_number_total             4057
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1591.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_database_code               2013189
_cod_database_fobs_code          2013189