Poly[tetra-<i>n</i>-butylammonium [(μ~5~-benzene-1,3,5-tricarboxylato)(μ~4~-benzene-1,3,5-tricarboxylato)-μ~3~-hydroxido-trizincate] 0.25-hydrate]
Zhu, Xiao-Hong; Cheng, Xiao-Chun; Acta Crystallographica Section E 67 (2011) m1641–; doi:10.1107/S1600536811044485

data_2232543
_publ_section_title
;
 Poly[tetra-<i>n</i>-butylammonium
 [(\m~5~-benzene-1,3,5-tricarboxylato)(\m~4~-benzene-1,3,5-tricarboxylato)-\m~3~-hydroxido-trizincate]
 0.25-hydrate]
;
_journal_coeditor_code           ZS2153
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1641
_journal_paper_doi               10.1107/S1600536811044485
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C16 H36 N) [Zn3 (C9 H3 O6)2 (O H)], 0.25H2 O'
_chemical_formula_moiety         'C16 H36 N +, C18 H7 O13 Zn3 -, 0.25(H2 O)'
_chemical_formula_sum            'C34 H43 N O13.25 Zn3'
_chemical_formula_weight         873.86
_chemical_name_systematic
;
Poly[tetra-<i>n</i>-butylammonium [(\m~5~-benzene-1,3,5-tricarboxylato)(\m~4~-
benzene-1,3,5-tricarboxylato)-\m~3~-hydroxido-trizincate] 0.25-hydrate]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.295(5)
_cell_length_b                   16.295(5)
_cell_length_c                   28.946(5)
_cell_measurement_reflns_used    6690
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.26
_cell_volume                     7686(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46890
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  0.7237
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                6072
_reflns_number_total             9492
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2153.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P b c a '
_cod_database_code               2232543
_cod_database_fobs_code          2232543