Tetraaquabis(3,5-dinitrobenzoato-κ<i>O</i>)nickel(II) tetrahydrate
Chen, Peng-Gang; Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m2623–m2624; doi:10.1107/S1600536806037068

data_2210517
_publ_section_title
;
 Tetraaquabis(3,5-dinitrobenzoato-\k<i>O</i>)nickel(II) tetrahydrate
;
_journal_coeditor_code           BT2178
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2623
_journal_page_last               m2624
_journal_paper_doi               10.1107/S1600536806037068
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C7 H3 N2 O6)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C14 H14 N4 Ni O16, 4H2 O'
_chemical_formula_sum            'C14 H22 N4 Ni O20'
_chemical_formula_weight         625.07
_chemical_name_systematic
;
Tetraaquabis(3,5-dinitrobenzoate-\k<i>O</i>)nickel(II) tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.1990(10)
_cell_angle_beta                 98.2670(10)
_cell_angle_gamma                92.6720(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1835(2)
_cell_length_b                   11.7581(3)
_cell_length_c                   15.0077(4)
_cell_measurement_reflns_used    10360
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1217.14(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;atomic coordinates taken from the isostructural Co analog
(Tahir <i>et al.</i>,  1996)'
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \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  0.024
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12071
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.033
_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^)+(0.0623P)^2^+0.1168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                4813
_reflns_number_total             5527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2178.cif
_cod_data_source_block           I
_cod_original_cell_volume        1217.15(6)
_cod_database_code               2210517
_cod_database_fobs_code          2210517