Dichloridobis{<i>N</i>,<i>N</i>-diethyl-4-[(pyridin-2-yl-κ<i>N</i>)diazenyl]aniline}zinc
Leesakul, Nararak; Pakawatchai, Chaveng; Saithong, Saowanit; Tantirungrotechai, Yuthana; Kwanplod, Kwanchanok; Acta Crystallographica Section E 67 (2011) m955–m956; doi:10.1107/S1600536811022884

data_2230629
_publ_section_title
;
 Dichloridobis{<i>N</i>,<i>N</i>-diethyl-4-[(pyridin-2-yl-\k<i>N</i>)diazenyl]aniline}zinc
;
_journal_coeditor_code           FJ2423
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m955
_journal_page_last               m956
_journal_paper_doi               10.1107/S1600536811022884
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn Cl2 (C15 H18 N4)2]'
_chemical_formula_moiety         'C30 H36 Cl2 N8 Zn'
_chemical_formula_sum            'C30 H36 Cl2 N8 Zn'
_chemical_formula_weight         644.96
_chemical_name_systematic
;
Dichloridobis{<i>N</i>,<i>N</i>-diethyl-4-[(pyridin-2-
yl-\k<i>N</i>)diazenyl]aniline}zinc
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4058(6)
_cell_length_b                   13.8797(6)
_cell_length_c                   16.8157(8)
_cell_measurement_reflns_used    5833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.32
_cell_volume                     3075.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHEXTL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'Frames, each covering 0.3 \% in \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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32570
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+1.4983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                4547
_reflns_number_total             5410
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            fj2423.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230629
_cod_database_fobs_code          2230629