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_7106769
_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            'C21 H18 Cu N0 O7'
_chemical_formula_weight         445.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 112.534(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7458(7)
_cell_length_b                   10.5063(5)
_cell_length_c                   12.7529(6)
_cell_measurement_reflns_used    3442
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.345
_cell_measurement_theta_min      1.73
_cell_volume                     2072.40(17)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1537
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12608
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.8111
_exptl_absorpt_correction_T_min  0.7352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4929
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1472P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                4028
_reflns_number_total             4929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12908b.txt
_cod_data_source_block           cuacg
_cod_original_cell_volume        2072.40(16)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7106769