Phase Selection and Discovery among Five Assembly Modes in a Coordination Polymerization
Stephen R. Caskey; Antek G. Wong-Foy; Adam J. Matzger; Inorganic Chemistry 47 (2008) 7751–7756; doi:10.1021/ic800777r

data_4305836
_publ_contact_author_address
;Department of Chemistry and the Macromolecular Science and Engineering Program
University of Michigan
930 North University Avenue
Ann Arbor, MI 48109-1055
;
_publ_contact_author_email       matzger@umich.edu
_publ_contact_author_fax         (734)615-8553
_publ_contact_author_name        'Adam J. Matzger'
_publ_contact_author_phone       (734)615-6627
_publ_section_title
;
Phase Selection and Discovery among Five Assembly Modes in a Coordination
Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7751
_journal_page_last               7756
_journal_paper_doi               10.1021/ic800777r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'Zn6 O 2(C27 H15 O6) 2(C27 H16 O6) H2O'
_chemical_formula_sum            'C108 H64 O26 Zn6'
_chemical_formula_weight         2169.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      203
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_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                   25.9759(5)
_cell_length_b                   25.9759(5)
_cell_length_c                   25.9759(5)
_cell_measurement_reflns_used    143004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.5
_cell_measurement_theta_min      6.8
_cell_volume                     17527.2(6)
_computing_cell_refinement       'Crystal Clear 1.4.0'
_computing_data_collection       'Crystal Clear 1.4.0'
_computing_data_reduction        'CrystalStructure 3.8.1'
_computing_molecular_graphics    'CrystalStructure 3.8.1'
_computing_publication_material  'CrystalStructure 3.8.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38453
_diffrn_reflns_theta_full        66.52
_diffrn_reflns_theta_max         66.52
_diffrn_reflns_theta_min         6.82
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0704
_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^)+(0.1150P)^2^+140.8971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2166
_reflns_number_gt                1269
_reflns_number_total             1299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800777r-file002_1.cif
_cod_data_source_block           Zn-dia
_cod_original_sg_symbol_H-M      'F d -3'
_cod_database_code               4305836