Poly[(μ~2~-4,4'-bipyridine)bis(μ~4~-5-<i>tert</i>-butylisophthalato)bis(μ~3~-5-<i>tert</i>-butylisophthalato)di-μ~3~-hydroxido-pentazinc(II)]
Zhou, Dong-Sheng; Sun, Di; Yang, Shi-Yao; Huang, Rong-Bin; Acta Crystallographica Section E 65 (2009) m1078–m1079; doi:10.1107/S1600536809031365

data_2223042
_publ_section_title
Poly[(\m~2~-4,4'-bipyridine)bis(\m~4~-5-<i>tert</i>-butylisophthalato)bis(\m~3~-5-<i>tert</i>-butylisophthalato)di-\m~3~-hydroxido-pentazinc(II)]
_journal_coeditor_code           DN2465
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1078
_journal_page_last               m1079
_journal_paper_doi               10.1107/S1600536809031365
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn5 (C12 H12 O4)4 (O H)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C58 H58 N2 O18 Zn5'
_chemical_formula_sum            'C58 H58 N2 O18 Zn5'
_chemical_formula_weight         1397.91
_chemical_name_systematic
;
Poly[(\m~2~-4,4'-bipyridine)bis(\m~4~-5-<i>tert</i>-
butylisophthalato)bis(\m~3~-5-<i>tert</i>-butylisophthalato)di-\m~3~-
hydroxido-pentazinc(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.0444(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.1995(5)
_cell_length_b                   11.2592(2)
_cell_length_c                   19.6223(4)
_cell_measurement_reflns_used    7045
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1322
_cell_measurement_theta_min      2.3102
_cell_volume                     5660.87(19)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       'CrysAlis RED, Oxford Diffraction'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13453
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.164
_exptl_absorpt_correction_T_max  0.6714
_exptl_absorpt_correction_T_min  0.5265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5494
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                4246
_reflns_number_total             5494
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2465.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223042
_cod_database_fobs_code          2223042