Tetraaquabis[4-(tetrazol-1-yl)benzoato-κ<i>N</i>^4^]nickel(II) dihydrate
Zhang, Shu-Ming; Du, Jian-Long; Acta Crystallographica Section E 63 (2007) m3139–m3139; doi:10.1107/S1600536807060138

data_2216230
_publ_section_title
;
 Tetraaquabis[4-(tetrazol-1-yl)benzoato-\k<i>N</i>^4^]nickel(II)
 dihydrate
;
_journal_coeditor_code           AT2494
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3139
_journal_page_last               m3139
_journal_paper_doi               10.1107/S1600536807060138
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C8 H5 N4 O2)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C16 H22 N8 Ni O10'
_chemical_formula_sum            'C16 H22 N8 Ni O10'
_chemical_formula_weight         545.13
_chemical_name_systematic
;
Tetraaquabis[4-(tetrazol-1-yl)benzoato-\kN^4^]nickel(II) dihydrate
;
_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           SHELXL97
_cell_angle_alpha                96.90(3)
_cell_angle_beta                 94.62(3)
_cell_angle_gamma                116.00(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3830(15)
_cell_length_b                   7.5819(15)
_cell_length_c                   10.712(2)
_cell_measurement_reflns_used    5360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.0
_cell_volume                     529.0(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5651
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.270
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0235P)^2^+0.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                2221
_reflns_number_total             2419
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            at2494.cif
_cod_data_source_block           I
_cod_database_code               2216230
_cod_database_fobs_code          2216230