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_4103347
_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_sum            'C99 H51 O32.5 S3 Zn10'
_chemical_formula_weight         2510.28
_chemical_name_common            UMCM-3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_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                   44.3453(8)
_cell_length_b                   44.3453(8)
_cell_length_c                   44.3453(8)
_cell_measurement_reflns_used    14338
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      72.10
_cell_measurement_theta_min      2.00
_cell_volume                     87205(3)
_computing_cell_refinement       FS-Process
_computing_data_collection       'CrystalClear (Version 4.0)'
_computing_data_reduction        'CrystalClear (Version 4.0) '
_computing_molecular_graphics    'CrystalStructure (Version 4.0)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            26757
_diffrn_reflns_theta_full        71.59
_diffrn_reflns_theta_max         71.59
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5051
_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 yellow'
_exptl_crystal_density_diffrn    0.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             10024
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.020
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         6211
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                2474
_reflns_number_total             6211
_reflns_threshold_expression     F^2^>2sigma(I)
_cod_data_source_file            ja1065009_si_002.cif
_cod_data_source_block           UMCM-3
_cod_original_formula_sum        'C99 H51 O32.50 S3 Zn10'
_cod_database_code               4103347