Cationic metal–organic frameworks constructed from a trigonal imidazole-containing ligand for the removal of Cr2O72− in water
Chen, Zi-Peng; Li, Ding; Xu, Lei; Jiang, Yu-Fei; Lin, Kai; Zhao, Yue; Zhao, Jing; New Journal of Chemistry 46 (2022) 12994–13000; doi:10.1039/D2NJ01567F

data_7061575
_publ_section_title
;
 Cationic metal--organic frameworks constructed from a trigonal
 imidazole-containing ligand for the removal of Cr2O72&#x2212; in water
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12994
_journal_page_last               13000
_journal_paper_doi               10.1039/D2NJ01567F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety
'C324 H276 N84 O12 Zn12, 11(F6 Si1), 0.667(H3 O3), 3[CH3CN], 20[H2O], 3[CH3CN], 20[H2O], 1[CH3CN], 24[H2O]'
_chemical_formula_sum            'C338 H427 F66 N91 O78 Si11 Zn12'
_chemical_formula_weight         9360.11
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc279h46
_audit_creation_date             2022-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-05-19 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   36.301(4)
_cell_length_b                   36.301(4)
_cell_length_c                   29.712(3)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    193
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.24
_cell_volume                     33908(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            70371
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_min         2.195
_diffrn_source                   TXS
_diffrn_source_type              'Rotaing Anode'
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             14472
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         13766
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+72.2735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8522
_reflns_number_total             13766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01567f2.cif
_cod_data_source_block           a_a_sq_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061575--7061576.cif.
;
_cod_original_cell_volume        33909(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7061575
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.908
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C4-C7'
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C6')=Sof(H6')=Sof(C7')=Sof(H7')=Sof(C8')=Sof(H8')=Sof(C9')=Sof(H9')=
 Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C14')=Sof(H14')=Sof(C15')=
 Sof(H15')=Sof(C18')=Sof(H18')=Sof(C19')=Sof(H19')=Sof(C20')=Sof(H20')=
 Sof(C21')=Sof(H21')=1-FVAR(1)
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C12)=
 Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C18)=
 Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=FVAR(1)
 Sof(C30')=Sof(H30')=Sof(C31')=Sof(H31')=Sof(C32')=Sof(H32')=Sof(C33')=
 Sof(H33')=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38')=Sof(H38')=Sof(C39')=
 Sof(H39')=Sof(C45')=Sof(H45')=Sof(C43')=Sof(H43')=Sof(C42')=Sof(H42')=
 Sof(C44')=Sof(H44')=1-FVAR(2)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=
 Sof(C36')=Sof(H36')=Sof(C37')=Sof(H37')=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=FVAR(2)
 Fixed Sof: H3A(0.33333)
5.a Everything fixed:
 O3
5.b Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C6'(H6'), C7'(H7'),
  C8'(H8'), C9'(H9'), C12'(H12'), C13'(H13'), C14'(H14'), C15'(H15'),
 C18'(H18'), C19'(H19'), C20'(H20'), C21'(H21'), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
 C30'(H30'), C31'(H31'), C32'(H32'), C33'(H33'), C36'(H36'), C37'(H37'),
 C38(H38), C39(H39), C36(H36), C37(H37), C38'(H38'), C39'(H39'), C42(H42),
 C43(H43), C44(H44), C45(H45), C45'(H45'), C43'(H43'), C42'(H42'), C44'(H44'),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
  C54(H54)
;
_shelx_res_checksum              64625
_shelx_fab_checksum              80021
_platon_squeeze_special_details
;
A solvent mask was calculated and 2372 electrons were 
found in a volume of 9275\%A^3^ in 3 voids per unit cell. 
This is consistent with the presence of 
3[CH3CN], 20[H2O], 3[CH3CN], 20[H2O], 1[CH3CN], 24[H2O] per Formula Unit 
which account for 2382 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'