On metal-organic framework isomers, and the SF<sub>6</sub> sorption and fluorescence of an In and a Zr MOF with a tritopic linker.
Li, Hao; Amombo Noa, Francoise M.; Åhlén, Michelle; Cao, Zhejian; Andréasson, Joakim; Cheung, Ocean; Öhrström, Lars; Chemical communications (Cambridge, England) 61 (2025) 14129–14132; doi:10.1039/d5cc02180d

data_1575390
_publ_section_title
;
 On metal-organic framework isomers, and the SF<sub>6</sub> sorption and
 fluorescence of an In and a Zr MOF with a tritopic linker.
;
_journal_issue                   74
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14129
_journal_page_last               14132
_journal_paper_doi               10.1039/d5cc02180d
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C30 H32 Cd N10 O18 P2, C10 H16 Cd N2 O4, 10(H2 O)'
_chemical_formula_sum            'C40 H68 Cd2 N12 O32 P2'
_chemical_formula_weight         1515.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2n1pt7
_audit_creation_date             2025-04-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_audit_update_record
;
2025-04-16 deposited with the CCDC.	2025-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2740(7)
_cell_length_b                   17.4538(8)
_cell_length_c                   11.7559(5)
_cell_measurement_reflns_used    3993
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.35
_cell_measurement_theta_min      2.24
_cell_volume                     2928.8(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0817
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36664
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         1.732
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0816 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.8942.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 1849 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7280
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0280P)^2^+0.7767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5176
_reflns_number_total             7280
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02180d4.cif
_cod_data_source_block           a_b
_cod_depositor_comments
'Adding full bibliography for 1575390--1575396.cif.'
_cod_database_code               1575390
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.809
_shelx_estimated_absorpt_t_min   0.747
_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) groups, All O(H,H) groups
2. Restrained distances
 H17B-O17
 1.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Free rotating group:
 O23(H23A,H23B), O25(H25A,H25B), O24(H24A,H24B), O21(H21A,H21B), O22(H22A,H22B)
4.b Rotating group:
 O11(H11A,H11B), O16(H16A,H16B), O17(H17A,H17B)
4.c Ternary CH refined with riding coordinates:
 C2(H2), C44(H44), C45(H45), C46(H46)
4.d Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
4.e Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C31(H31), C32(H32), C40(H40), C43(H43), C33(H33),
 C34(H34), C37(H37), C38(H38)
4.f Idealised tetrahedral OH refined as rotating group:
 O18(H18), O19(H19)
;
_shelx_res_checksum              90489
_shelx_hkl_checksum              71645
_olex2_submission_special_instructions 'No special instructions were received'