Homochiral 3D Metal-Organic Frameworks from Chiral 1D Rods: 6-Way Helical Packing
Sung Min Shin; Kyung Seok Jeong; Jaheon Kim; Praveen K. Thallapally; Nakcheol Jeong; Chem.Commun. 47 (2011) 9402–; doi:10.1039/c1cc12908b

data_7106768
_publ_section_title
;
 Homochiral 3D Metal-Organic Frameworks from Chiral 1D Rods: 6-Way Helical
 Packing
;
_journal_name_full               Chem.Commun.
_journal_page_first              9402
_journal_paper_doi               10.1039/c1cc12908b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C68 H62 Cu2 N2 O14'
_chemical_formula_weight         1258.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                   18.6018(16)
_cell_length_b                   18.6018(16)
_cell_length_c                   42.963(4)
_cell_measurement_reflns_used    9082
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.286
_cell_measurement_theta_min      1.26
_cell_volume                     12875(2)
_computing_cell_refinement       'bruker smart apexii'
_computing_data_collection       'bruker smart apexii'
_computing_data_reduction        'bruker saint'
_computing_molecular_graphics    wingx
_computing_publication_material  wingx
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_computing_structure_solution    shelxtl
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'omega scans'
_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  0.1987
_diffrn_reflns_av_sigmaI/netI    0.1460
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            56703
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.8538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.138(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         12350
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                7453
_reflns_number_total             12350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12908b.txt
_cod_data_source_block           squeezed
_cod_original_cell_volume        12874.8(19)
_cod_original_sg_symbol_H-M      p6(5)
_cod_database_code               7106768