Poly[tetrakis(μ-cyclohexane-1,4-dicarboxylato)di-μ-hydroxido-pentazinc(II)]
Chen, Jin-Xi; Meng, Wei-Wei; Acta Crystallographica Section E 66 (2010) m16–m17; doi:10.1107/S1600536809051666

data_2224829
_publ_section_title
Poly[tetrakis(\m-cyclohexane-1,4-dicarboxylato)di-\m-hydroxido-pentazinc(II)]
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m16
_journal_page_last               m17
_journal_paper_doi               10.1107/S1600536809051666
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn5 (O H)2 (C8 H10 O4)4]'
_chemical_formula_moiety         'C32 H42 O18 Zn5'
_chemical_formula_sum            'C32 H42 O18 Zn5'
_chemical_formula_weight         1039.59
_chemical_name_common
Poly[di[(\m3-hydroxido)tetrakis(cyclohexane-1,4-dicarboxylato)-pentazinc(II)]
_chemical_name_systematic
;
Poly[tetrakis(\m-cyclohexane-1,4-dicarboxylato)di-\m-hydroxido-pentazinc(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                113.915(3)
_cell_angle_beta                 96.307(3)
_cell_angle_gamma                106.285(3)
_cell_formula_units_Z            1
_cell_length_a                   8.646(3)
_cell_length_b                   10.665(3)
_cell_length_c                   11.804(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     923.6(5)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       '\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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3929
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0488P)^2^+2.2254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                2789
_reflns_number_total             3202
_reflns_threshold_expression     'I>2\s(I) '
_cod_data_source_file            zs2020.cif
_cod_data_source_block           I
_cod_database_code               2224829
_cod_database_fobs_code          2224829