Coordination Copolymerization Mediated by Zn4O(CO2R)6 Metal Clusters: a Balancing Act between Statistics and Geometry
Kyoungmoo Koh; Antek G. Wong-Foy; Adam J. Matzger; Journal of the American Chemical Society 132 (2010) 15005–15010; doi:10.1021/ja1065009

data_4103348
_publ_section_title
;
 Coordination Copolymerization Mediated by Zn4O(CO2R)6 Metal Clusters: a
 Balancing Act between Statistics and Geometry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15005
_journal_page_last               15010
_journal_paper_doi               10.1021/ja1065009
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C33 H18 N O13 Zn4'
_chemical_formula_sum            'C33 H18 N O13 Zn4'
_chemical_formula_weight         897.96
_chemical_name_common            UMCM-4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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                   25.0572(5)
_cell_length_b                   25.4805(5)
_cell_length_c                   32.9266(6)
_cell_measurement_reflns_used    28933
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      50.43
_cell_measurement_theta_min      6.59
_cell_volume                     21022.6(7)
_computing_cell_refinement       FS-Process
_computing_data_collection       'CrystalClear (Version 4.0)'
_computing_data_reduction        'CrystalClear (Version 4.0) '
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      95(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57266
_diffrn_reflns_theta_full        50.47
_diffrn_reflns_theta_max         50.47
_diffrn_reflns_theta_min         6.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;  
  Higashi, T. (1995). Program for Absorption Correction.
  Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    0.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagon plate'
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         11262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                6124
_reflns_number_total             11262
_reflns_threshold_expression     F^2^>2sigma(I)
_cod_data_source_file            ja1065009_si_003.cif
_cod_data_source_block           UMCM-4
_cod_original_cell_volume        21022.7(7)
_cod_database_code               4103348