Chalcogen bonded metal–organic frameworks: insights from X-ray analysis and theoretical calculations
Aliyeva, Vusala A.; André, Vânia; Martins, Luísa M. D. R. S.; Gurbanov, Atash V.; Gomila, Rosa M.; Frontera, Antonio; Cruz, Tiago F. C.; Mahmudov, Kamran T.; Chemical Communications 61 (2025) 5962–5965; doi:10.1039/D5CC00548E

data_7134333
_publ_section_title
;
 Chalcogen bonded metal--organic frameworks: insights from X-ray analysis
 and theoretical calculations
;
_journal_issue                   32
_journal_name_full               'Chemical Communications'
_journal_page_first              5962
_journal_page_last               5965
_journal_paper_doi               10.1039/D5CC00548E
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C38 H32 Cd2 N8 O12 Se2, 2(C4 H9 N O)'
_chemical_formula_sum            'C46 H50 Cd2 N10 O14 Se2'
_chemical_formula_weight         1349.68
_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_method           SHELXL-2019/2
_audit_update_record
;
2025-01-10 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                67.2510(10)
_cell_angle_beta                 89.6440(10)
_cell_angle_gamma                68.0130(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5930(4)
_cell_length_b                   15.1366(5)
_cell_length_c                   16.7568(6)
_cell_measurement_reflns_used    9337
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.47
_cell_volume                     2481.26(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65562
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.193
_diffrn_reflns_theta_min         1.335
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.401
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS - Bruker Nonius area detector scaling and 
         absorption correction - V2.10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.230
_refine_diff_density_max         2.494
_refine_diff_density_min         -2.287
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         10999
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0494P)^2^+8.9494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9706
_reflns_number_total             10999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00548e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7134332--7134333.cif.'
_cod_database_code               7134333
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.496
_shelx_estimated_absorpt_t_max   0.608
_shelx_res_checksum              68011
_shelx_hkl_checksum              9163