Tetrakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)(2-phenylpropanedioato-κ^2^<i>O</i>^1^,<i>O</i>^3^)nickel(II)
Zhang, Kou-Lin; Diao, Guo-Wang; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1430–; doi:10.1107/S1600536810041577

data_2227806
_publ_section_title
;
 Tetrakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)(2-phenylpropanedioato-\k^2^<i>O</i>^1^,<i>O</i>^3^)nickel(II)
;
_journal_coeditor_code           LH5153
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1430
_journal_paper_doi               10.1107/S1600536810041577
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C9 H6 O4) (C3 H4 N2)4]'
_chemical_formula_moiety         'C21 H22 N8 Ni O4'
_chemical_formula_sum            'C21 H22 N8 Ni O4'
_chemical_formula_weight         509.18
_chemical_name_systematic
;
Tetrakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)(2-phenylpropanedioato-
\k^2^<i>O</i>^1^,<i>O</i>^3^)nickel(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   8.5358(8)
_cell_length_b                   13.3148(12)
_cell_length_c                   20.6996(19)
_cell_measurement_reflns_used    2481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.7
_cell_measurement_theta_min      2.6
_cell_volume                     2352.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15962
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.8807
_exptl_absorpt_correction_T_min  0.8120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.308
_refine_ls_abs_structure_details 'Flack (1983), 2344 Friedel pairs'
_refine_ls_abs_structure_Flack   0.082(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0326P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                4013
_reflns_number_total             5516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5153.cif
_cod_data_source_block           I
_cod_database_code               2227806
_cod_database_fobs_code          2227806