(2-{[2-(4-Chlorophenoxy)-1-oxidoethylidene-κ<i>O</i>^1^]hydrazonomethyl}phenolato-κ^2^<i>N</i>^1^,<i>O</i>)(1<i>H</i>-imidazole-κ<i>N</i>^3^)nickel(II)
Chen, Xiao-Hua; Acta Crystallographica Section E 64 (2008) m1253–; doi:10.1107/S1600536808028171

data_2219515
_publ_section_title
(2-{[2-(4-Chlorophenoxy)-1-oxidoethylidene-\k<i>O</i>^1^]hydrazonomethyl}phenolato-\k^2^<i>N</i>^1^,<i>O</i>)(1<i>H</i>-imidazole-\k<i>N</i>^3^)nickel(II)
_journal_coeditor_code           BV2105
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1253
_journal_paper_doi               10.1107/S1600536808028171
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C15 H11 Cl N2 O3) (C3 H4 N2)]'
_chemical_formula_moiety         'C18 H15 Cl N4 Ni O3'
_chemical_formula_sum            'C18 H15 Cl N4 Ni O3'
_chemical_formula_weight         429.50
_chemical_name_systematic
;
(2-{[2-(4-Chlorophenoxy)-1-oxidoethylidene-\kO^1^]hydrazonomethyl}phenolato-
\k^2^N^1^,O)(1<i>H</i>-imidazole-\k<i>N</i>^3^)nickel(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.745(5)
_cell_length_b                   6.6054(14)
_cell_length_c                   29.230(8)
_cell_measurement_reflns_used    2947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.99
_cell_volume                     3619.2(16)
_computing_cell_refinement       'TEXRAY (Molecular Structure Corporation,1999)'
_computing_data_collection       'TEXRAY (Molecular Structure Corporation,1999)'
_computing_data_reduction        'TEXSAN (Molecular Structure Corporation,1999)'
_computing_molecular_graphics    'ORTEX (McArdle,1995)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            29384
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(TEXRAY; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                2947
_reflns_number_total             4146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2105.cif
_cod_data_source_block           I
_cod_database_code               2219515
_cod_database_fobs_code          2219515