<i>catena</i>-Poly[[tetraaquanickel(II)]-μ~3~-benzene-1,3,5-tricarboxylato-3':1:2-κ^4^<i>O</i>^1^:<i>O</i>^3^,<i>O</i>^3'^:<i>O</i>^5^-[tetraaquanickel(II)]-μ~2~-benzene-1,3,5-tricarboxylato-2:3κ^2^<i>O</i>^1^:<i>O</i>^3^-[tetraaquanickel(II)]]
Hsu, Shih-Chen; Chiang, Pei-Hsuan; Chang, Chih-Hsien; Lin, Chia-Her; Acta Crystallographica Section E 65 (2009) m625–m626; doi:10.1107/S1600536809016729

data_2222191
_publ_section_title
<i>catena</i>-Poly[[tetraaquanickel(II)]-\m~3~-benzene-1,3,5-tricarboxylato-3':1:2-\k^4^<i>O</i>^1^:<i>O</i>^3^,<i>O</i>^3'^:<i>O</i>^5^-[tetraaquanickel(II)]-\m~2~-benzene-1,3,5-tricarboxylato-2:3\k^2^<i>O</i>^1^:<i>O</i>^3^-[tetraaquanickel(II)]]
_journal_coeditor_code           ZL2190
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m625
_journal_page_last               m626
_journal_paper_doi               10.1107/S1600536809016729
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni3 (C9 H3 O6)2 (H2 O)12]'
_chemical_formula_moiety         'C18 H30 Ni3 O24'
_chemical_formula_sum            'C18 H30 Ni3 O24'
_chemical_formula_weight         806.49
_chemical_name_systematic
;
<i>catena</i>-Poly[[tetraaquanickel(II)]-\m~3~-benzene-1,3,5-tricarboxylato-
3':1:2-\k^4^<i>O</i>^1^:<i>O</i>^3^,<i>O</i>^3'^:<i>O</i>^5^-
[tetraaquanickel(II)]-\\m~2~-benzene-1,3,5-tricarboxylato-
2:3\k^2^<i>O</i>^1^:<i>O</i>^3^-[tetraaquanickel(II)]]
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 111.609(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.3394(10)
_cell_length_b                   12.8724(7)
_cell_length_c                   6.5462(3)
_cell_measurement_reflns_used    4802
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.294
_cell_measurement_theta_min      2.527
_cell_volume                     1358.42(13)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6798
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_T_max  0.7370
_exptl_absorpt_correction_T_min  0.6134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.382
_refine_ls_abs_structure_details 'Flack (1983), 1531 Friedel pairs'
_refine_ls_abs_structure_Flack   0.549(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3299
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0282
_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\^)+(0.0363P)\^2\^] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                3156
_reflns_number_total             3299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2190.cif
_cod_data_source_block           I
_cod_original_cell_volume        1358.42(12)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               2222191
_cod_database_fobs_code          2222191