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_7249984
_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            'C86 H64 Cd N2 O6'
_chemical_formula_weight         1333.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 109.241(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.144(4)
_cell_length_b                   14.803(5)
_cell_length_c                   15.759(4)
_cell_measurement_reflns_used    9038
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.28
_cell_volume                     3335.5(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48177
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.941
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6818
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+1.6928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5673
_reflns_number_total             6818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01221f4.cif
_cod_data_source_block           YB93C_a
_cod_depositor_comments
'Adding full bibliography for 7249982--7249986.cif.'
_cod_original_cell_volume        3335.6(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249984
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              96406