[<i>N</i>,<i>N</i>'-Bis(2,6-dichlorobenzylidene)propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>']dibromidozinc
Khalaji, Aliakbar Dehno; Grivani, Gholamhossein; Seyyedi, Mohammad; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 68 (2012) m971–; doi:10.1107/S1600536812027997

data_2235375
_publ_section_title
;
 [<i>N</i>,<i>N</i>'-Bis(2,6-dichlorobenzylidene)propane-1,3-diamine-\k^2^<i>N</i>,<i>N</i>']dibromidozinc
;
_journal_coeditor_code           BT5947
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m971
_journal_paper_doi               10.1107/S1600536812027997
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn Br2 (C17 H14 Cl4 N2)]'
_chemical_formula_moiety         'C17 H14 Br2 Cl4 N2 Zn1'
_chemical_formula_sum            'C17 H14 Br2 Cl4 N2 Zn'
_chemical_formula_weight         613.3
_chemical_name_systematic
;
[<i>N</i>,<i>N</i>'-Bis(2,6-dichlorobenzylidene)propane-1,3-
diamine-\k^2^<i>N</i>,<i>N</i>']dibromidozinc
;
_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
_cell_angle_beta                 97.313(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0433(3)
_cell_length_b                   9.3216(2)
_cell_length_c                   13.6038(2)
_cell_measurement_reflns_used    14022
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.99
_cell_volume                     2143.67(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur diffractometer with an Atlas (Gemini ultra Cu) detector'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32456
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2011). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         29.4
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.377
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.8997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.32
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    56
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.0023
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0534
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                4344
_reflns_number_total             5469
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bt5947.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H14 Br2 Cl4 N2 Zn1'
_cod_database_code               2235375
_cod_database_fobs_code          2235375