A Series of Chiral Metal‒Organic Frameworks Based on Oxalyl Retro-Peptides: Synthesis, Characterization, Dichroism Spectra, and Gas Adsorption
Lin, Lang; Yu, Rongmin; Yang, Wenbin; Wu, Xiao-Yuan; Lu, Can-Zhong; Crystal Growth & Design 12 (2012) 3304–; doi:10.1021/cg300440t

data_4506322
_publ_section_title
;
 A Series of Chiral Metal--Organic Frameworks Based on Oxalyl
 Retro-Peptides: Synthesis, Characterization, Dichroism Spectra, and Gas
 Adsorption
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3304
_journal_paper_doi               10.1021/cg300440t
_journal_volume                  12
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_sum            'C72 H102 Cu6 N18 O20'
_chemical_formula_weight         1920.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_space_group_name_Hall           'P 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                106.640(2)
_cell_angle_beta                 103.935(3)
_cell_angle_gamma                106.606(3)
_cell_formula_units_Z            1
_cell_length_a                   12.7711(14)
_cell_length_b                   14.229(2)
_cell_length_c                   16.003(2)
_cell_measurement_reflns_used    5376
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4856
_cell_measurement_theta_min      2.3694
_cell_volume                     2499.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28996
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_correction_T_min  0.9370
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         20861
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0833
_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^)+(0.1811P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2676
_reflns_number_gt                14049
_reflns_number_total             20861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300440t_si_002.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        2499.8(5)
_cod_database_code               4506322