Structure and Excited-State Dynamics of Dimeric Copper(I) photosensitizers Investigated by Time-resolved X-ray and Optical Transient Absorption Spectroscopy
Velasco, Lucia; Llanos, Leonel; Levin, Pedro; Vega, Andres; Yu, Jin; Zhang, Xiaoyi; Lemus, Luis A.; Aravena, Daniel; Moonshiram, Dooshaye; Physical Chemistry Chemical Physics  (2021) –; doi:10.1039/D0CP06080A

data_7242165
_publ_section_title
;
 Structure and Excited-State Dynamics of Dimeric Copper(I)
 photosensitizers Investigated by Time-resolved X-ray and Optical
 Transient Absorption Spectroscopy
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D0CP06080A
_journal_year                    2021
_chemical_formula_sum            'C58 H55 Cl2 Cu2 N9 O4'
_chemical_formula_weight         1140.09
_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-2014/7
_audit_update_record
;
2020-11-09 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                75.1360(10)
_cell_angle_beta                 67.6430(10)
_cell_angle_gamma                87.203(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1101(15)
_cell_length_b                   15.0255(18)
_cell_length_c                   15.7251(19)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.48
_cell_volume                     2553.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            91681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.821
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10021
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0791P)^2^+4.1238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7709
_reflns_number_total             10021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp06080a2.cif
_cod_data_source_block           SCD19_231_P-1
_cod_database_code               7242165
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              27988
_shelx_hkl_checksum              67964