Hexaaquanickel(II) bis(<i>p</i>-nitrobenzoate) dihydrate
Qu, Yang; Liu, Zhao-Di; Zhu, Hai-Liang; Tan, Min-Yu; Acta Crystallographica Section E 60 (2004) m1306–m1307; doi:10.1107/S1600536804017519

data_2204182
_publ_section_title
;
 Hexaaquanickel(II) bis(<i>p</i>-nitrobenzoate) dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1306
_journal_page_last               m1307
_journal_paper_doi               10.1107/S1600536804017519
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni (H2 O)6] (C7 H4 N1 O4)2, 2H2 O1'
_chemical_formula_moiety         'H12 Ni O6 2+, 2C7 H4 N O4 -, 2H2 O'
_chemical_formula_sum            'C14 H24 N2 Ni O16'
_chemical_formula_weight         535.06
_chemical_melting_point          433
_chemical_name_systematic
;
Hexaaquanickel(II) bis(p-nitrobenzoate) dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 112.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.030(6)
_cell_length_b                   7.0550(14)
_cell_length_c                   11.916(2)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      2.45
_cell_volume                     2249.0(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4473
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1011P)^2^+4.0152P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                1818
_reflns_number_total             1986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6066.cif
_cod_data_source_block           I
_cod_original_cell_volume        2249.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204182
_cod_database_fobs_code          2204182