Urea-containing metal-organic frameworks as heterogeneous organocatalysts
Tehrani, Alireza Azhdari; Abedi, Sedigheh; Morsali, Ali; Wang, Jun; Junk, Peter C.; Journal of Materials Chemistry A 3 (2015) 20408–; doi:10.1039/C5TA03835A

data_7236079
_publ_section_title
;
 Urea-containing metal-organic frameworks as heterogeneous organocatalysts
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              20408
_journal_paper_doi               10.1039/C5TA03835A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C80 H56 N12 O20 Zn4, C3 H7 N O'
_chemical_formula_sum            'C83 H63 N13 O21 Zn4'
_chemical_formula_weight         1839.94
_chemical_name_systematic        TMU-18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2015-01-04 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                105.30(3)
_cell_angle_beta                 114.19(3)
_cell_angle_gamma                102.88(3)
_cell_formula_units_Z            2
_cell_length_a                   21.179(4)
_cell_length_b                   22.560(5)
_cell_length_c                   23.138(5)
_cell_measurement_temperature    100(2)
_cell_volume                     9012(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_Laue_measured_fraction_full 0.886
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56317
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.620
_diffrn_reflns_theta_min         1.010
_diffrn_source                   'Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.983
_exptl_transmission_factor_min   0.951
_platon_squeeze_details
;
 Spek, A.L. (1990), Acta Cryst. A46, C-34
;
_refine_diff_density_max         1.414
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00033(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         28137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0688
_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^)+(0.0988P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12614
_reflns_number_total             28137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ta03835a2.cif
_cod_data_source_block           TMU-18
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        9013(4)
_cod_database_code               7236079
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.951
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C78(0.5) H78(0.5) C77(0.5) H77(0.5) C79(0.5) H79(0.5) C80(0.5)
 H80(0.5) C84(0.5) H84(0.5) C83(0.5) H83(0.5) C81(0.5) H81(0.5) C82(0.5)
 H82(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N7(H7), C58(H58), C72(H72), N8(H8), C71(H71), N1(H1), C64(H64), C59(H59),
 C22(H22), C52(H52), C61(H61), C13(H13), N5(H5), C21(H21), N4(H4), C33(H33),
 C62(H62), C34(H34), C55(H55), C11(H11), C56(H56), C65(H65), C51(H51), C14(H14),
  N2(H2), C10(H10A), N3(H3), C37(H37), C18(H18), C19(H19), C41(H41), N6(H6),
 C70(H70), C36(H36), C48(H48), C49(H49), C68(H68), C26(H26), C4(H4A), C7(H7A),
 C67(H67), C74(H74), C43(H43), C3(H3A), C40(H40), C85(H85), C28(H28), C6(H6A),
 C75(H75), C69(H69), C25(H25), C44(H44), C29(H29), C78(H78), C77(H77), C79(H79),
  C80(H80), C84(H84), C83(H83), C81(H81), C82(H82)
3.b Idealised Me refined as rotating group:
 C87(H87A,H87B,H87C), C86(H86A,H86B,H86C)
;
_olex2_submission_special_instructions 'No special instructions were received'