Metal–organic frameworks with designed chiral recognition sites
Valente, Cory; Choi, Eunwoo; Belowich, Matthew E.; Doonan, Christian J.; Li, Qiaowei; Gasa, Travis B.; Botros, Youssry Y.; Yaghi, Omar M.; Stoddart, J. Fraser; Chemical Communications 46 (2010) 4911–4913; doi:10.1039/c0cc00997k

data_7111762
_publ_section_title
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 Metal--organic frameworks with designed chiral recognition sites
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_journal_issue                   27
_journal_name_full               'Chemical Communications'
_journal_page_first              4911
_journal_page_last               4913
_journal_paper_doi               10.1039/c0cc00997k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C62 H46 Cl2 O10, 4(C4 H8 O)'
_chemical_formula_sum            'C78 H78 Cl2 O14'
_chemical_formula_weight         1310.30
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.5480(10)
_cell_angle_beta                 92.2200(10)
_cell_angle_gamma                101.7210(10)
_cell_formula_units_Z            1
_cell_length_a                   8.40020(10)
_cell_length_b                   14.2660(2)
_cell_length_c                   15.2820(3)
_cell_measurement_reflns_used    6178
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.23
_cell_measurement_theta_min      2.96
_cell_volume                     1750.84(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13176
_diffrn_reflns_theta_full        64.83
_diffrn_reflns_theta_max         64.83
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     929
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_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          0.1785
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                6407
_reflns_number_total             6750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00997Ksup1.cif
_cod_data_source_block           n0429
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      P1
_cod_database_code               7111762