<i>catena</i>-Poly[[dodecaaqua(μ~3~-benzene-1,3,5-tricarboxylato)dinickel(II)zinc(II)]-μ-benzene-1,3,5-tricarboxylato]
Liang, Shuang; Wang, Hua; Wang, Zhen; Han, Jin-Yu; Acta Crystallographica Section E 62 (2006) m3014–m3015; doi:10.1107/S1600536806042413

data_2211136
_publ_section_title
<i>catena</i>-Poly[[dodecaaqua(\m~3~-benzene-1,3,5-tricarboxylato)dinickel(II)zinc(II)]-\m-benzene-1,3,5-tricarboxylato]
_journal_coeditor_code           NG2116
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3014
_journal_page_last               m3015
_journal_paper_doi               10.1107/S1600536806042413
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn Ni2 (C9 H3 O6)2 (H2 O)12]'
_chemical_formula_moiety         'C18 H30 Ni2 O24 Zn'
_chemical_formula_sum            'C18 H30 Ni2 O24 Zn'
_chemical_formula_weight         813.21
_chemical_name_systematic
;
catena-Poly[[dodecaaqua(\m~3~-benzene-1,3,5-
tricarboxylato)dinickel(II)zinc(II)]-\m-benzene-1,3,5-tricarboxylato]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.685(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.354(2)
_cell_length_b                   12.9180(14)
_cell_length_c                   6.4764(10)
_cell_measurement_reflns_used    2231
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.0
_cell_volume                     1349.1(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8938
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  0.7638
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.404
_refine_ls_abs_structure_details 'Flack (1983), 1648 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(14)
_refine_ls_extinction_coef       0.0125(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0159P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                3025
_reflns_number_total             3463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2116.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2211136
_cod_database_fobs_code          2211136