Two tetranuclear Cd-based metal-organic frameworks for sensitive sensing of TNP/Fe3+ in aqueous medium and gas adsorption
Guo, Ruihong; Gao, Lingling; Liang, Jinxia; Zhang, Zhikai; Zhang, Jie; Niu, Xiao-Yan; Hu, Tuoping; CrystEngComm  (2020) –; doi:10.1039/D0CE01193B

data_7241192
_publ_section_title
;
 Two tetranuclear Cd-based metal-organic frameworks for sensitive sensing
 of TNP/Fe3+ in aqueous medium and gas adsorption
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01193B
_journal_year                    2020
_chemical_formula_moiety         'C82 H50 Cd4 N8 O22'
_chemical_formula_sum            'C80 H50 Cd4 N10 O22'
_chemical_formula_weight         1952.94
_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   mixed
_audit_creation_date             2019-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-30 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                84.748(4)
_cell_angle_beta                 89.922(4)
_cell_angle_gamma                87.094(4)
_cell_formula_units_Z            2
_cell_length_a                   14.865(2)
_cell_length_b                   15.836(3)
_cell_length_c                   19.119(3)
_cell_measurement_reflns_used    4963
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.40
_cell_volume                     4476.0(13)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1439
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15712
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.070
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0983 before and 0.0457 after correction. The Ratio of minimum to maximum transmission is 0.7763. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_refine_diff_density_max         2.193
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.178
_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     1049
_refine_ls_number_reflns         15712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0889P)^2^+3.4622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9775
_reflns_number_total             15712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01193b2.cif
_cod_data_source_block           n180607a_tw_sq
_cod_database_code               7241192
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7801(18)
 0.2199(18)
2. 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
3.a Riding coordinates:
 O7(H7A,H7B)
3.b Rotating group:
 O18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C12(H12), C13(H13A), C15(H15), C19(H19), C21(H21A),
 C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C40(H40), C41(H41), C43(H43), C50(H50), C51(H51),
 C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62),
  C64(H64), C65(H65), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72),
 C73(H73), C74(H74), C75(H75), C76(H76), C78(H78), C79(H79)
3.d Idealised tetrahedral OH refined as rotating group:
 O13(H13), O21(H21)
;
_shelx_res_checksum              13779
_shelx_fab_checksum              52051
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'