Aquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(4-methylbenzoato)-κ<i>O</i>;κ<i>O</i>,<i>O</i>'-nickel(II)
Song, Wen-Dong; Fan, Run-Zhen; Wu, Hong-Mian; Acta Crystallographica Section E 64 (2008) m648–; doi:10.1107/S1600536808009471

data_2218205
_publ_section_title
Aquabis(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(4-methylbenzoato)-\k<i>O</i>;\k<i>O</i>,<i>O</i>'-nickel(II)
_journal_coeditor_code           NG2442
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m648
_journal_paper_doi               10.1107/S1600536808009471
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C8 H7 O2)2 (C3 H4 N2)2 (H2 O)]'
_chemical_formula_moiety         'C22 H24 N4 Ni O5'
_chemical_formula_sum            'C22 H24 N4 Ni O5'
_chemical_formula_weight         483.16
_chemical_name_systematic
;
Aquabis(1H-imidazole-\kN^3^)bis(4-methylbenzoato)-\kO;\kO,O'-nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.813(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9456(12)
_cell_length_b                   5.8755(4)
_cell_length_c                   20.3209(14)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1.36
_cell_volume                     2214.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20580
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.65
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.8031
_exptl_absorpt_correction_T_min  0.7704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.713
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1064P)^2^+0.0659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                2815
_reflns_number_total             3776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2442.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218205
_cod_database_fobs_code          2218205