A lanthanide metal–organic framework containing a hydrazine group for highly sensitive luminescent sensing of formaldehyde gas
Cao, Wenqian; Teng, Fangying; Cui, Yuanjing; Qian, Guodong; CrystEngComm 26 (2024) 3844–3850; doi:10.1039/D4CE00406J

data_7248841
_publ_section_title
;
 A lanthanide metal--organic framework containing a hydrazine group for
 highly sensitive luminescent sensing of formaldehyde gas
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3844
_journal_page_last               3850
_journal_paper_doi               10.1039/D4CE00406J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C96 H48 O67 Tb12'
_chemical_formula_sum            'C96 H48 O67 Tb12'
_chemical_formula_weight         4180.38
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-16 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.5579(5)
_cell_length_b                   21.5579(5)
_cell_length_c                   21.5579(5)
_cell_measurement_reflns_used    3731
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      67.144
_cell_measurement_theta_min      3.551
_cell_volume                     10018.9(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8735
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.969
_diffrn_reflns_theta_min         3.551
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.869
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1013 before and 0.0849 after correction. The Ratio of minimum to maximum transmission is 0.7093. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         513
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0693
_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^)+(0.1231P)^2^+293.5249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                462
_reflns_number_total             513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00406j2.cif
_cod_data_source_block           cu_20230606tfy_tb_115k_0m_a_pl_sq
_cod_depositor_comments          'Adding full bibliography for 7248841.cif.'
_cod_original_cell_volume        10018.9(7)
_cod_database_code               7248841
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.573
_shelx_estimated_absorpt_t_min   0.489
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C005-C004 = C1-C005
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C005) \\sim Ueq, Uanis(C004) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O1(0.03125)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_shelx_res_checksum              84208
_shelx_hkl_checksum              14453
_shelx_fab_checksum              18936
_olex2_submission_special_instructions 'No special instructions were received'