Multivariate Metal-Organic Frameworks as Multifunctional Heterogeneous Asymmetric Catalysts for Sequential Reactions.
Xia, Qingchun; Li, Zijian; Tan, Chunxia; Liu, Yan; Gong, Wei; Cui, Yong; Journal of the American Chemical Society 139 (2017) 8259–8266; doi:10.1021/jacs.7b03113

data_4126192
_publ_section_title
;
 Multivariate Metal-Organic Frameworks as Multifunctional Heterogeneous
 Asymmetric Catalysts for Sequential Reactions.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8259
_journal_page_last               8266
_journal_paper_doi               10.1021/jacs.7b03113
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C720 H816 Cu24 N48 O152 Zn32'
_chemical_formula_sum            'C720 H816 Cu24 N48 O152 Zn32'
_chemical_formula_weight         16190.96
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           210
_space_group_name_Hall           'F 4d 2 3'
_space_group_name_H-M_alt        'F 41 3 2'
_symmetry_space_group_name_Hall  'F 4d 2 3'
_symmetry_space_group_name_H-M   'F 41 3 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-10-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   41.7868(4)
_cell_length_b                   41.7868(4)
_cell_length_c                   41.7868(4)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.96
_cell_measurement_theta_min      2.99
_cell_volume                     72965.5(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            43506
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        63.274
_diffrn_reflns_theta_max         63.274
_diffrn_reflns_theta_min         2.991
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.737
_exptl_crystal_description       block
_exptl_crystal_F_000             16688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.761
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Flack x determined using 912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.17(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.566
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     1051
_refine_ls_restrained_S_all      1.551
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.1242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3640
_refine_ls_wR_factor_ref         0.4225
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                2764
_reflns_number_total             4964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b03113_si_002.cif
_cod_data_source_block           1-Cu
_cod_depositor_comments          'Adding full bibliography for 4126192.cif.'
_cod_original_cell_volume        72965(2)
_cod_database_code               4126192
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C11 = N2-C12
 1.25 with sigma of 0.02
 C1-C2 = C9-C10
 1.4 with sigma of 0.02
 C4-C11 = C7-C12
 1.5 with sigma of 0.02
 C13-C14 = C14-C15 = C15-C16 = C16-C17 = C17-C18 = C18-C13
 1.524 with sigma of 0.02
 N1-C13 = N2-C14
 1.42 with sigma of 0.02
 C5-O3 = C6-O4
 1.32 with sigma of 0.01
 N1-O3
 2 with sigma of 0.02
 O3-C4
 2.4 with sigma of 0.02
 O3-C4A
 2.4 with sigma of 0.02
 O4-C7
 2.4 with sigma of 0.02
 O4-C7A
 2.4 with sigma of 0.02
 C6-C23 = C5-C19
 2.45 with sigma of 0.02
 C20-C21 = C20-C22 = C21-C22 = C24-C25 = C24-C26 = C25-C26 = C4A-C20 = C4A-C21
 = C4A-C22 = C7A-C24 = C7A-C25 = C7A-C26
 2.45 with sigma of 0.02
 C4A-C19 = C7A-C23 = C19-C20 = C19-C21 = C19-C22 = C23-C24 = C23-C25 = C23-C26
 1.53 with sigma of 0.02
 C19-C3A \\sim C19-C5 \\sim C23-C6 \\sim C23-C8A
 with sigma of 0.02
3. Restrained planarity
 C2, C3, C4, C5, C4A, C3A, C19, C11, O3
 with sigma of 0.1
 C6, C7, C8, C9, C7A, C8A, C23, C12, O4
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C10 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C4A
\\sim C3A \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C8A \\sim C7A \\sim C11
\\sim C12 \\sim C13 \\sim C15 \\sim C18 \\sim C14 \\sim C16 \\sim C17 \\sim C19
\\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim O1
\\sim O2 \\sim O5 \\sim O6 \\sim O3 \\sim O4: within 3.8A with sigma of 0.03
and sigma for terminal atoms of 0.04
5. Others
 Fixed Sof: C2(0.5) C3(0.5) H3(0.5) C4(0.5) C5(0.5) C4A(0.5) C3A(0.5) H3A(0.5)
 C6(0.5) C7(0.5) C8(0.5) H8(0.5) C9(0.5) C8A(0.5) H8A(0.5) C7A(0.5) Cu1(0.5)
 O3(0.5) O4(0.5) N1(0.5) N2(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5)
 H13(0.5) C15(0.5) H15A(0.5) H15B(0.5) C18(0.5) H18A(0.5) H18B(0.5) C14(0.5)
 H14(0.5) C16(0.5) H16A(0.5) H16B(0.5) C17(0.5) H17A(0.5) H17B(0.5) C19(0.5)
 C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
 C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 H24C(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C26(0.5) H26A(0.5) H26B(0.5)
 H26C(0.5)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C18(H18A,H18B), C16(H16A,H16B), C17(H17A,H17B)
6.c Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C8(H8), C8A(H8A), C11(H11), C12(H12)
6.e Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C4A,C3A), C6(C7,C8,C9,C8A,C7A)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'