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_7115365
_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            'C97 H97 Fe2 N8 O12 Zn2'
_chemical_formula_weight         1809.27
_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                 100.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.400(3)
_cell_length_b                   37.700(8)
_cell_length_c                   27.200(5)
_cell_measurement_temperature    293(2)
_cell_volume                     14542(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.826
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23666
_diffrn_reflns_theta_full        24.39
_diffrn_reflns_theta_max         24.39
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    0.562
_exptl_crystal_density_diffrn    0.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3772
_platon_squeeze_details
;
;
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         14901
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0721
_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^)+(0.0873P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                8925
_reflns_number_total             14901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03308f2.cif
_cod_data_source_block           a-sr
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7115365