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_7134407
_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_moiety         'C42 H29 Cd2 N3 O9'
_chemical_formula_sum            'C42 H29 Cd2 N3 O9'
_chemical_formula_weight         944.48
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-02 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                68.806(3)
_cell_angle_beta                 87.073(3)
_cell_angle_gamma                80.317(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5832(8)
_cell_length_b                   12.5689(10)
_cell_length_c                   16.4854(13)
_cell_measurement_reflns_used    4062
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.16
_cell_volume                     1824.9(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.151
_diffrn_reflns_theta_min         1.761
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0833 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.8459.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00044(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5679
_reflns_number_total             8048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01224d2.cif
_cod_data_source_block           kl-48_azapy
_cod_depositor_comments
'Adding full bibliography for 7134407--7134409.cif.'
_cod_database_code               7134407
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.908
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00I(H00I), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00W(H00W), C00Z(H00Z), C010(H010), C012(H012), C013(H013), C014(H014),
 C015(H015), C017(H017), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I)
2.b Idealised Me refined as rotating group:
 C01J(H01C,H01J,H01K), C01K(H01L,H01M,H01N)
;
_shelx_res_checksum              43845
_shelx_hkl_checksum              2127
_olex2_submission_original_sample_id KL-48_azapy
_olex2_submission_special_instructions 'No special instructions were received'