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_7061576
_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
'C216 H168 Ag12 N56, 11(N O3), C27 H20 Ag N7, 10[H2O], 2[CH3CN], 10[H2O]'
_chemical_formula_sum            'C247 H234 Ag13 N76 O53'
_chemical_formula_weight         6517.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           48
_space_group_name_Hall           '-P 2ab 2bc'
_space_group_name_H-M_alt        'P n n n :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2129(7)
_cell_length_b                   27.1725(12)
_cell_length_c                   34.1250(15)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      50.12
_cell_measurement_theta_min      2.77
_cell_volume                     14106.3(11)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_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           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            153223
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        52.985
_diffrn_reflns_theta_max         52.985
_diffrn_reflns_theta_min         1.808
_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
_exptl_absorpt_coefficient_mu    5.274
_exptl_absorpt_correction_T_max  0.3100
_exptl_absorpt_correction_T_min  0.1954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             6566
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.800
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         12455
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0702
_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^)+(0.1537P)^2^+21.6811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8973
_reflns_number_total             12455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01567f2.cif
_cod_data_source_block           94e1_0m_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_sg_symbol_H-M      'P n n n'
_cod_database_code               7061576
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.621
_shelx_estimated_absorpt_t_min   0.547
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C2B_2 \\sim C2A \\sim C3A \\sim C3B_2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N1_9 \\sim N2_9 \\sim C1_9 \\sim C2_9 \\sim C3_9 \\sim C4_9 \\sim C5_9 \\sim
C6_9 \\sim C7_9 \\sim C8_9 \\sim C9_9 \\sim C19_9 \\sim C20_9 \\sim C21_9 \\sim
C22_9 \\sim C23_9 \\sim C24_9 \\sim C25_9 \\sim N6_9 \\sim N3_9 \\sim C26_9
\\sim C27_9 \\sim N7_9: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O1_7 \\sim N1_7 \\sim O2_7 \\sim O3_7: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
O2_4 \\sim N1_4 \\sim O1_4 \\sim O3_4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
O2_3 \\sim N1_3 \\sim O1_3 \\sim O3_3: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
O3_10 \\sim N1_10 \\sim O1_10 \\sim O2_10: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Ag4A)=1-FVAR(1)
 Sof(Ag4)=FVAR(1)
 Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(H2B)=1-FVAR(2)
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=FVAR(2)
 Fixed Sof: N1(0.5) O1(0.5) O2(0.5) O3(0.5) N1(0.75) O1(0.75) O2(0.75)
 O3(0.75) N1(0.5) O1(0.5) O2(0.5) O3(0.5) N1(0.5) O1(0.5) O2(0.5) O3(0.5)
 Ag1(0.25) N1(0.5) N2(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5)
 C4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) C8(0.5) H8(0.5) C9(0.5)
 H9(0.5) C19(0.25) C20(0.25) H20(0.25) C21(0.25) H21(0.25) C22(0.25) C23(0.25)
 H23(0.25) C24(0.25) H24(0.25) C25(0.25) C26(0.25) H26(0.25) C27(0.25)
 H27(0.25) N6(0.25) N7(0.25) N3(0.25) N1(0.5) O1(0.5) O2(0.5) O3(0.5)
 Fixed X: N3(0.75)
 Fixed Y: N3(0.75)
 Fixed Z: N3(0.154901)
5.a Free rotating group:
 C19(C20,H20,C21,H21,C22,C23,H23,C24,H24,C25,C26,H26,C27,H27,N6,N7)
5.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
  C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C1(H1), C2(H2),
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C8(H8), C20(H20), C15(H15), C21(H21),
 C12(H12), C11(H11), C1(H1), C14(H14), C9(H9), C5(H5), C23(H23), C16(H16),
 C24(H24), C6(H6), C25(H25), C17(H17), C18(H18), C3B(H3B), C26(H26), C2B(H2B),
 C27(H27)
5.c Fitted hexagon refined as free rotating group:
 C4(C5,C6,C7,C8,C9)
;
_shelx_res_checksum              73705
_shelx_fab_checksum              75275
_platon_squeeze_special_details
;
A solvent mask was calculated and 448 electrons were 
found in a volume of 1905\%A^3^ in 3 voids per unit cell. 
This is consistent with the presence of 
10[H2O], 2[CH3CN], 10[H2O] per Formula Unit 
which account for 488 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'