catena-Poly[[[tetra-μ~2~-aqua-heptaaqua(μ~2~-benzene-1,3,5-tricarboxylato)-μ~3~-hydroxido-trinickel(II)sodium]-μ~4~-benzene-1,3,5-tricarboxylato] sesquihydrate]
Yan, Ying; Li, Weihua; Hou, Baorong; Acta Crystallographica Section E 63 (2007) m1921–m1922; doi:10.1107/S1600536807026359

data_2214047
_publ_section_title
;catena-Poly[[[tetra-\m~2~-aqua-heptaaqua(\m~2~-benzene-1,3,5-tricarboxylato)-\m~3~-hydroxido-trinickel(II)sodium]-\m~4~-benzene-1,3,5-tricarboxylato]
 sesquihydrate]
;
_journal_coeditor_code           BH2098
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1921
_journal_page_last               m1922
_journal_paper_doi               10.1107/S1600536807026359
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni3 Na (O H) (C9 H3 O6)2 (H2 O)11] , 1.5H2 O'
_chemical_formula_moiety         'C18 H29 Na Ni3 O24 , 1.5H2 O'
_chemical_formula_sum            'C18 H32 Na Ni3 O25.5'
_chemical_formula_weight         855.56
_chemical_name_systematic
;
catena-Poly[[[tetra-\m~2~-aqua-heptaaqua(\m~2~-benzene-1,3,5-tricarboxylato)-
\m~3~-hydroxido-trinickel(II)sodium]-\m~4~-benzene-1,3,5-tricarboxylato]
sesquihydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.842(5)
_cell_length_b                   14.557(4)
_cell_length_c                   21.343(6)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.15
_cell_volume                     5854(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'XPREP (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART 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  0.1334
_diffrn_reflns_av_sigmaI/netI    0.2017
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43629
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0069P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                2994
_reflns_number_total             6693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2098.cif
_cod_data_source_block           I
_cod_database_code               2214047
_cod_database_fobs_code          2214047