Metal–organic framework bearing new viologen ligand for ammonia and Cr2O72− sensing
Zhu, Baili; Jin, Yunpeng; Chu, Jingying; Zuo, Minghui; Cui, Shuxin; RSC Advances 12 (2022) 6951–6957; doi:10.1039/D2RA00599A

data_7244541
_publ_section_title
;
 Metal--organic framework bearing new viologen ligand for ammonia and
 Cr2O72&#x2212; sensing
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              6951
_journal_page_last               6957
_journal_paper_doi               10.1039/D2RA00599A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety
'C20 H6 O17 Zn3, 0.5(C26 H20 N4), C13 H10 N2, H2 O'
_chemical_formula_sum            'C46 H28 N4 O18 Zn3'
_chemical_formula_weight         1120.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-11-28 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.5820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5619(16)
_cell_length_b                   8.0153(7)
_cell_length_c                   27.220(2)
_cell_measurement_reflns_used    7141
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.528
_cell_measurement_theta_min      2.649
_cell_volume                     4049.6(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23880
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.710
_diffrn_reflns_theta_min         2.669
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.856
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1082 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.5797.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         9300
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0337P)^2^+2.4577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7257
_reflns_number_total             9517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra00599a2.cif
_cod_data_source_block           210607zbl4_0m
_cod_database_code               7244541
_shelx_shelxl_version_number     2018/3
_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 O(H,H) groups
2. Restrained distances
 Zn1-H5A \\sim Zn1-H5B
 with sigma of 0.02
3.a Free rotating group:
 O5(H5A,H5B), OW1(HW1A,HW1B)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C39(H39A,H39B)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C28(H28), C33(H33), C22(H22), C3(H3), C35(H35), C4(H4), C6(H6),
 C41(H41), C38(H38), C45(H45), C37(H37), C7(H7), C44(H44), C36(H36), C13(H13),
 C9(H9), C42(H42), C10(H10), C12(H12)
;
_shelx_res_checksum              71168
_olex2_submission_special_instructions 'No special instructions were received'