Diaqua(benzoato-κ^2^<i>O</i>,<i>O</i>')(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) nitrate dihydrate
Xuan, Xiao-Peng; Zhao, Pei-Zheng; Tang, Qing-Hu; Acta Crystallographica Section E 63 (2007) m2405–m2405; doi:10.1107/S1600536807040706

data_2214972
_publ_section_title
;Diaqua(benzoato-\k^2^<i>O</i>,<i>O</i>')(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 nitrate dihydrate
;
_journal_coeditor_code           BH2128
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2405
_journal_page_last               m2405
_journal_paper_doi               10.1107/S1600536807040706
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni (C7 H5 O2) (C14 H12 N2) (H2 O)2] N O3, 2H2 O'
_chemical_formula_moiety         'C21 H21 N2 Ni O4 +, N O3 -, 2(H2 O)'
_chemical_formula_sum            'C21 H25 N3 Ni O9'
_chemical_formula_weight         522.15
_chemical_name_systematic
;Diaqua(benzoato-\k^2^O,O')(2,9-dimethyl-1,10-phenanthroline-\k^2^N,N')nickel(II)
nitrate
 dihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   10.4453(9)
_cell_length_b                   22.2586(19)
_cell_length_c                   9.9660(9)
_cell_measurement_reflns_used    3407
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      2.74
_cell_volume                     2317.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9175
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.8174
_exptl_absorpt_correction_T_min  0.7315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0526P)^2^+1.0711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                1723
_reflns_number_total             2129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2128.cif
_cod_data_source_block           I
_cod_database_code               2214972
_cod_database_fobs_code          2214972