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_4305838
_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         'C54 H30 O13 Zn4'
_chemical_formula_sum            'C54 H30 O13 Zn4'
_chemical_formula_weight         1148.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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            4
_cell_length_a                   13.9578(4)
_cell_length_b                   13.9578(4)
_cell_length_c                   28.7133(11)
_cell_measurement_reflns_used    10252
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.7
_cell_measurement_theta_min      7.1
_cell_volume                     5593.9(3)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12064
_diffrn_reflns_theta_full        66.67
_diffrn_reflns_theta_max         66.67
_diffrn_reflns_theta_min         7.06
_exptl_absorpt_coefficient_mu    2.431
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.491
_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    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0721
_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^)+(0.1642P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                2215
_reflns_number_total             2474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800777r-file002_3.cif
_cod_data_source_block           Zn-tsx
_cod_database_code               4305838