Linker-Directed Vertex Desymmetrization for the Production of Coordination Polymers with High Porosity
Jennifer K. Schnobrich; Olivier Lebel; Katie A. Cychosz; Anne Dailly; Antek G. Wong-Foy; Adam J. Matzger; Journal of the American Chemical Society 132 (2010) 13941–13948; doi:10.1021/ja107423k

data_4103185
_publ_section_title
;
 Linker-Directed Vertex Desymmetrization for the Production of
 Coordination Polymers with High Porosity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13941
_journal_page_last               13948
_journal_paper_doi               10.1021/ja107423k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C42 H22 Cu3 O15'
_chemical_formula_sum            'C42 H22 Cu3 O15'
_chemical_formula_weight         957.22
_chemical_name_common            UMCM-151
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m 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                   24.6055(17)
_cell_length_b                   33.271(2)
_cell_length_c                   33.271(2)
_cell_measurement_reflns_used    10198
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      55.39
_cell_measurement_theta_min      8.72
_cell_volume                     27237(3)
_computing_cell_refinement       Twinsolve
_computing_data_collection       'CrystalClear (Version 2.0)'
_computing_data_reduction        'CrystalClear (Version 2.0) '
_computing_molecular_graphics    'Crystal Structure (Version 4.0)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      253(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.235
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32369
_diffrn_reflns_theta_full        70.17
_diffrn_reflns_theta_max         70.17
_diffrn_reflns_theta_min         8.72
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.8987
_exptl_absorpt_correction_T_min  0.8114
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
   Shape and scale corrections using equivalent reflections.
   Shape function based on spherical harmonics.
   Highest even and odd order for spherical harmonics:  4  and  1
   Laue group:  4/mmm
   Friedel opposites are equivalent.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.247
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         12271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.1327
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3493
_refine_ls_wR_factor_ref         0.3785
_reflns_number_gt                5264
_reflns_number_total             12271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107423k_si_001_1.cif
_cod_data_source_block           UMCM-151
_cod_database_code               4103185