Bis{4-chloro-6-formyl-2-[(<i>E</i>)-2-(1<i>H</i>-imidazol-4-yl-κ<i>N</i>^3^)ethyliminomethyl-κ<i>N</i>]phenolato-κ<i>O</i>^1^}nickel(II)
Mao, Jia-Wei; Zhou, Hong; Pan, Zhi-Quan; Meng, Xiang-Gao; Acta Crystallographica Section E 64 (2008) m1367–m1368; doi:10.1107/S1600536808031577

data_2219895
_publ_section_title
Bis{4-chloro-6-formyl-2-[(<i>E</i>)-2-(1<i>H</i>-imidazol-4-yl-\k<i>N</i>^3^)ethyliminomethyl-\k<i>N</i>]phenolato-\k<i>O</i>^1^}nickel(II)
_journal_coeditor_code           HY2154
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1367
_journal_page_last               m1368
_journal_paper_doi               10.1107/S1600536808031577
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C13 H11 Cl N3 O2)2]'
_chemical_formula_moiety         'C26 H22 Cl2 N6 Ni O4'
_chemical_formula_sum            'C26 H22 Cl2 N6 Ni O4'
_chemical_formula_weight         612.11
_chemical_name_systematic
;
Bis{4-chloro-6-formyl-2-[(<i>E</i>)-2-(1<i>H</i>-imidazol-4-
yl-\kN^3^)ethyliminomethyl-\kN]phenolato-\k<i>O</i>^1^}nickel(II)
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5883(16)
_cell_length_b                   13.5883(16)
_cell_length_c                   14.0392(16)
_cell_measurement_reflns_used    1360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.08
_cell_measurement_theta_min      2.57
_cell_volume                     2592.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.1538
_diffrn_reflns_av_sigmaI/netI    0.1364
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21136
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.237
_refine_ls_abs_structure_details 'Flack (1983), 920 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                1253
_reflns_number_total             2294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2154.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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               2219895
_cod_database_fobs_code          2219895