Chiral transformations of achiral porous metal-organic frameworks via a stepwise approach
Fei-Yan Yi; Jian Zhang; Hai-Xia Zhang; Zhong-Ming Sun; Chem.Commun. 48 (2012) 10419–; doi:10.1039/c2cc35399g

data_7108468
_publ_section_title
;
 Chiral transformations of achiral porous metal-organic frameworks via a
 stepwise approach
;
_journal_name_full               Chem.Commun.
_journal_page_first              10419
_journal_paper_doi               10.1039/c2cc35399g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C72 H60 Co3 N7 O21'
_chemical_formula_weight         1536.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.653(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.061(8)
_cell_length_b                   28.353(16)
_cell_length_c                   17.069(10)
_cell_measurement_temperature    273(2)
_cell_volume                     7163(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.1467
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32577
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.220
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         21144
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1968P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2847
_refine_ls_wR_factor_ref         0.3260
_reflns_number_gt                12535
_reflns_number_total             21144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35399g.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7108468