Co-ligand tuning of MOF structural anisotropy for giant optical birefringence
Povarov, Svyatoslav A.; Iukhnevich, Ekaterina D.; Alekseevskiy, Pavel V.; Pavlov, Dmitry I.; Potapov, Andrei S.; Yushina, Irina D.; Milichko, Valentin A.; Kulakova, Alena N.; Chemical Communications 61 (2025) 8047–8050; doi:10.1039/D5CC01224D

data_7134409
_publ_section_title
;
 Co-ligand tuning of MOF structural anisotropy for giant optical
 birefringence
;
_journal_issue                   44
_journal_name_full               'Chemical Communications'
_journal_page_first              8047
_journal_page_last               8050
_journal_paper_doi               10.1039/D5CC01224D
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C60 H50 Cd2 N6 O11'
_chemical_formula_weight         1255.86
_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-2018/3
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                82.639(2)
_cell_angle_beta                 89.466(2)
_cell_angle_gamma                71.506(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8208(4)
_cell_length_b                   9.4521(6)
_cell_length_c                   33.3336(17)
_cell_measurement_reflns_used    5169
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.8814
_cell_measurement_theta_min      2.2921
_cell_volume                     2612.5(2)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            26391
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         1.849
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00041(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         10674
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7703
_reflns_number_total             10674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01224d2.cif
_cod_data_source_block           KL-53
_cod_depositor_comments
'Adding full bibliography for 7134407--7134409.cif.'
_cod_database_code               7134409
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              33170
_shelx_hkl_checksum              95063