Cd(ii) complexes of 9-anthracenyl-4′-benzoate and 4-pyridyl vinyl arenes: effect of steric hindrance on the solid-state photoreactivity
Baig, K. Mohamed Yusuf; Kole, Goutam Kumar; CrystEngComm 27 (2025) 1657–1667; doi:10.1039/D4CE01221F

data_7249983
_publ_section_title
;
 Cd(ii) complexes of 9-anthracenyl-4&#x2032;-benzoate and 4-pyridyl vinyl
 arenes: effect of steric hindrance on the solid-state photoreactivity
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1657
_journal_page_last               1667
_journal_paper_doi               10.1039/D4CE01221F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C70 H56 Cd N2 O7'
_chemical_formula_weight         1149.56
_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
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-26 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                106.655(2)
_cell_angle_beta                 92.239(2)
_cell_angle_gamma                103.923(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2804(5)
_cell_length_b                   13.7782(10)
_cell_length_c                   15.2825(11)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.43
_cell_volume                     1415.88(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest with Photo II detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38719
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.426
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.299
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5533
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1830P)^2^+2.5394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.2528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5341
_reflns_number_total             5533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01221f4.cif
_cod_data_source_block           YB103-C
_cod_depositor_comments
'Adding full bibliography for 7249982--7249986.cif.'
_cod_database_code               7249983
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              32619