Porous Crystal Derived from a Tricarboxylate Linker with Two Distinct Binding Motifs
Antek G. Wong-Foy; Olivier Lebel; Adam J. Matzger; Journal of the American Chemical Society 129 (2007) 15740–15741; doi:10.1021/ja0753952

data_4110304
_publ_contact_author_address
;Department of Chemistry
University of Michigan
930 N. University Ave.
Ann Arbor, MI 48109
;
_publ_contact_author_email       matzger@umich.edu
_publ_contact_author_name        'Adam J. Matzger'
_publ_section_title
;
 Porous Crystal Derived from a Tricarboxylate Linker with Two Distinct
 Binding Motifs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15740
_journal_page_last               15741
_journal_paper_doi               10.1021/ja0753952
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C30 H18 Cu3 O14'
_chemical_formula_sum            'C30 H14 Cu3 O14'
_chemical_formula_weight         793.10
_chemical_name_common            UMCM-150
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.3532(11)
_cell_length_b                   18.3532(11)
_cell_length_c                   40.667(3)
_cell_measurement_reflns_used    24515
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      66.7
_cell_measurement_theta_min      6.5
_cell_volume                     11863.1(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'CrystalClear 1.4'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-SPIDER'
_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  0.1370
_diffrn_reflns_av_sigmaI/netI    0.1071
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            44060
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         6.53
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.7979
_exptl_absorpt_correction_T_min  0.7979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.666
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2358
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                2360
_reflns_number_total             3899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0753952-file003.cif
_cod_data_source_block           UMCM150
_cod_original_cell_volume        11862.9(14)
_cod_database_code               4110304