Facile synthesis of magnetic homochiral metal-organic frameworks for 'enantioselective fishing'
Cui-Lan Chang; Xiao-Yue Qi; Jiang-Wei Zhang; Ya-Ming Qiu; Xian-Jiang Li; Xin Wang; Yu Bai; Jun-Liang Sun; Hu-Wei Liu; Chem.Commun. 51 (2015) 3566–; doi:10.1039/c4cc09988E

data_7116555
_publ_section_title
;
 Facile synthesis of magnetic homochiral metal-organic frameworks for
 'enantioselective fishing'
;
_journal_name_full               Chem.Commun.
_journal_page_first              3566
_journal_paper_doi               10.1039/c4cc09988E
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H29 O24 Zn6, H2 O, C3 H6 N O'
_chemical_formula_sum            'C36 H37 N O26 Zn6'
_chemical_formula_weight         1291.89
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-11-10 deposited with the CCDC.
2015-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0822(4)
_cell_length_b                   20.8183(8)
_cell_length_c                   30.8295(13)
_cell_measurement_reflns_used    13633
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      3.21
_cell_volume                     5187.3(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemin'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            15265
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         3.21
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  0.325
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.254
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+103.8380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                7825
_reflns_number_total             13633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc09988e2.cif
_cod_data_source_block           compound1
_cod_database_code               7116555
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H11 of C11, H15 of C15, H8 of C8, H1 of C1, H25 of C25,
  H19 of C19, H12 of C12, H21 of C21, H20 of C20, H18 of C18, H6 of C6, H3 of
  C3, H28 of C28, H33 of C33
 At 1.5 times of:
  All C(H,H,H) groups, H5 of C5, All O(H,H) groups
2. Restrained distances
 H3A-H26D
 2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
4.a Free rotating group:
 O26(H26D,H26E)
4.b Rotating group:
 O25(H25A,H25B), O18(H18A,H18B), O3(H3A,H3B)
4.c Ternary CH refined with riding coordinates:
 C28(H28), C6(H6), C25(H25)
4.d Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
4.e Aromatic/amide H refined with riding coordinates:
 C33(H33), C3(H3), C1(H1), C15(H15), C8(H8), C19(H19), C11(H11), C12(H12),
 C21(H21), C20(H20), C18(H18)
4.f Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C)
4.g Idealised tetrahedral OH refined as rotating group:
 C5(H5)
;