Crystal structure of hexaaquanickel(II) bis(bis(N-salicylideneglycinato- O,O')nickelate(II)) dihydrate, [Ni(H~2~O)~6~][Ni(C~9~H~7~NO~3~)~2~] · H~2~O
Li, L.-Z.; Wang, L.-H.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 119–121; doi:

data_8102097
_publ_section_title
;
Crystal structure of hexaaquanickel(II) bis(bis(N-salicylideneglycinato-
O,O')nickelate(II)) dihydrate, [Ni(H~2~O)~6~][Ni(C~9~H~7~NO~3~)~2~] 
&#x00B7; H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              119
_journal_page_last               121
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     '[Ni(H2O)6][Ni(C9H7NO3)2] &#x00B7; H2O'
_chemical_formula_sum            'C36 H44 N4 Ni3 O20'
_chemical_formula_weight         1028.88
_chemical_name_common
;
hexaaquanickel(II) 
bis(bis(((1-(2-hydroxyphenyl)methylidene)amino)acetato)nickel(II)) dihydrate
;
_chemical_name_systematic
; hexaaquanickel(II) bis(bis(N-salicylideneglycinato-O,O')nickelate(II)) 
  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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.553(1)
_cell_length_b                   12.260(2)
_cell_length_c                   36.798(4)
_cell_measurement_reflns_used    2333
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.2
_cell_volume                     4309.8(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       omega
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            32789
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0495P)^2^+6.4827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                3152
_reflns_number_total             4464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1974.cff
_cod_data_source_block           wang
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               8102097