Engineering chiral Fe(salen)-based metal-organic frameworks for asymmetric sulfide oxidation
Zhiwei Yang; Chengfeng Zhu; Zijian Li; Yan Liu; Guohua Liu; Yong Cui; Chem.Commun. 50 (2014) 8775–; doi:10.1039/C4cc03308F

data_7115366
_publ_section_title
;
 Engineering chiral Fe(salen)-based metal-organic frameworks for
 asymmetric sulfide oxidation
;
_journal_name_full               Chem.Commun.
_journal_page_first              8775
_journal_paper_doi               10.1039/C4cc03308F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C104 H100 Cd2 Fe2 N8 O13'
_chemical_formula_weight         2006.41
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           22
_space_group_name_Hall           'F 2 2'
_space_group_name_H-M_alt        'F 2 2 2'
_symmetry_space_group_name_Hall  'F 2 2'
_symmetry_space_group_name_H-M   'F 2 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.2468(5)
_cell_length_b                   54.9054(13)
_cell_length_c                   64.1439(16)
_cell_measurement_temperature    296(2)
_cell_volume                     67784(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.941
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            83697
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.893
_diffrn_reflns_theta_min         1.609
_exptl_absorpt_coefficient_mu    3.629
_exptl_crystal_density_diffrn    0.786
_exptl_crystal_F_000             16512
_refine_diff_density_max         1.523
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.233
_refine_ls_abs_structure_details
;
 Flack x determined using 10058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.077(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         28626
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.173
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1880P)^2^+264.1430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2593
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.918
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                24133
_reflns_number_total             28626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc03308f2.cif
_cod_data_source_block           sad
_cod_database_code               7115366
_shelxl_version_number           2014-3
_shelx_res_checksum              6882
_shelx_hkl_checksum              95678