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_4103186
_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         'C14 H7 Cu O5'
_chemical_formula_sum            'C14 H7 Cu O5'
_chemical_formula_weight         318.74
_chemical_name_common            UMCM-152
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_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            18
_cell_length_a                   26.3043(11)
_cell_length_b                   26.3043(11)
_cell_length_c                   26.5885(19)
_cell_measurement_reflns_used    11560
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.31
_cell_measurement_theta_min      6.73
_cell_volume                     15932.3(15)
_computing_cell_refinement       FS-Process
_computing_data_collection       'CrystalClear (Version 2.0)'
_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      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     1.54187
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13674
_diffrn_reflns_theta_full        50.33
_diffrn_reflns_theta_max         50.33
_diffrn_reflns_theta_min         6.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.9376
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
  
  Higashi, T. (1995). Program for Absorption Correction.
  Rigaku Corporation, Tokyo, Japan.

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3479
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0908P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                2823
_reflns_number_total             3479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107423k_si_001_2.cif
_cod_data_source_block           UMCM-152
_cod_original_sg_symbol_H-M      'R 3 m:H'
_cod_database_code               4103186