A multi-functional two-dimensional Zn(ii)-organic framework for selective carbon dioxide adsorption, sensing of nitrobenzene and Cr2O72−
Wu, Qi; Yang, Xiao-Li; Ding, Ze-Yu; Meng, Xiao-Yun; Zhang, Wen-Yan; Yan, Yang-Tian; Yang, Guo-Ping; Wang, Yao-Yu; CrystEngComm 23 (2021) 7643–7649; doi:10.1039/D1CE01095F

data_7243540
_publ_section_title
;
 A multi-functional two-dimensional Zn(ii)-organic framework for selective
 carbon dioxide adsorption, sensing of nitrobenzene and Cr2O72&#x2212;
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              7643
_journal_page_last               7649
_journal_paper_doi               10.1039/D1CE01095F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'0.5(C64 H28 N8 O24 Zn4), C3 H7 N O, 0.5(C8 H32 N4)'
_chemical_formula_sum            'C39 H37 N7 O13 Zn2'
_chemical_formula_weight         942.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-06 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.846(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4083(16)
_cell_length_b                   13.686(2)
_cell_length_c                   18.288(3)
_cell_measurement_reflns_used    6366
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.091
_cell_measurement_theta_min      2.638
_cell_volume                     2320.1(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      149.98
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22317
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_min         2.637
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1032 before and 0.0718 after correction. The Ratio of minimum to maximum transmission is 0.8889. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_refine_diff_density_max         1.652
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4250
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0704
_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^)+(0.1139P)^2^+7.4803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3223
_reflns_number_total             4250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01095f2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7243540.cif.'
_cod_database_code               7243540
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-N3 = N3-C19
 1.4 with sigma of 0.02
 C23-N5 = N5-C22
 1.4 with sigma of 0.02
 C22-C23
 2.4 with sigma of 0.02
 H23C-H16_$1
 2.2 with sigma of 0.02
 H23B-H16_$1
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(O7)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C23)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C22, N5, C23, C18, N3, C19, C17, O7, C20, N4, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O7(0.5) N3(0.5) C17(0.5) H17(0.5) C18(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) N4(0.5) H4A(0.5) H4B(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)
 N5(0.5) H5A(0.5) H5B(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5)
6.a Riding coordinates:
 N2(H2), N4(H4A,H4B), N5(H5A,H5B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17)
6.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              21866
_shelx_hkl_checksum              16624
_olex2_submission_special_instructions 'No special instructions were received'