Bis(2,2'-bipyridine)[5,5'-iminobis(tetrazolato)]nickel(II) hexahydrate
Liu, Xing-Ping; Zhang, Chi; Acta Crystallographica Section E 63 (2007) m3063–m3064; doi:10.1107/S1600536807058370

data_2216783
_publ_section_title
;
 Bis(2,2'-bipyridine)[5,5'-iminobis(tetrazolato)]nickel(II) hexahydrate
;
_journal_coeditor_code           SJ2411
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3063
_journal_page_last               m3064
_journal_paper_doi               10.1107/S1600536807058370
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C2 H1 N9) (C10 H8 N2)2] , 6H2 O'
_chemical_formula_moiety         'C22 H17 N13 Ni , 6H2 O'
_chemical_formula_sum            'C22 H29 N13 Ni O6'
_chemical_formula_weight         630.27
_chemical_name_systematic
;
Bis(2,2'-bipyridine)[5,5'-iminobis(tetrazolato)]nickel(II) hexahydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3435(3)
_cell_length_b                   13.3741(3)
_cell_length_c                   15.9408(3)
_cell_measurement_reflns_used    5453
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      0.998
_cell_volume                     2828.29(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6514
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312.0
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.298
_refine_ls_extinction_coef       0.0018
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.8759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                5453
_reflns_number_total             6503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2411.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216783
_cod_database_fobs_code          2216783