[3,5-Dibromosalicylaldehyde (2-hydroxybenzoyl)hydrazonato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']bis(pyridine-κ<i>N</i>)zinc(II)
Yu Wu; Shao-Min Shi; Bing Jia; Zong-Qiu Hu; Acta Crystallographica Section E 62 (2006) m648–m649; doi:10.1107/S160053680600657X

data_2208287
_publ_section_title
;[3,5-Dibromosalicylaldehyde
 (2-hydroxybenzoyl)hydrazonato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']bis(pyridine-\k<i>N</i>)zinc(II)
;
_journal_coeditor_code           CI2012
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m648
_journal_page_last               m649
_journal_paper_doi               10.1107/S160053680600657X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C14 H8 Br2 N2 O3) (C5 H5 N)2]'
_chemical_formula_moiety         'C24 H18 Br2 N4 O3 Zn'
_chemical_formula_sum            'C24 H18 Br2 N4 O3 Zn'
_chemical_formula_weight         635.61
_chemical_name_systematic
;
[3,5-Dibromosalicylaldehyde
(2-hydroxybenzoyl)hydrazonato-\k^3^O,N,O']bis(pyridine-\kN)zinc(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
_cell_angle_alpha                101.696(2)
_cell_angle_beta                 103.519(2)
_cell_angle_gamma                110.744(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9000(11)
_cell_length_b                   12.2172(14)
_cell_length_c                   13.1342(16)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      2.48
_cell_volume                     1232.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6745
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0716P)^2^+0.5653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                2763
_reflns_number_total             4740
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2012.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208287