Structural changes upon photoexcitation into the metal-to-ligand charge-transfer state of [Cu(pqx)(PPh3)2]+ probed by resonance Raman spectroscopy and density functional theory.
Waterland, Mark R.; Howell, Sarah L.; Gordon, Keith C.; Burrell, Anthony K.; The journal of physical chemistry. A 109 (2005) 8826–8833; doi:10.1021/jp052954n

data_1506405
_publ_section_title
;
 Structural changes upon photoexcitation into the metal-to-ligand
 charge-transfer state of [Cu(pqx)(PPh3)2]+ probed by resonance Raman
 spectroscopy and density functional theory.
;
_journal_issue                   39
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              8826
_journal_page_last               8833
_journal_paper_doi               10.1021/jp052954n
_journal_volume                  109
_journal_year                    2005
_chemical_formula_sum            'C49 H39 B Cu F4 N3 P2'
_chemical_formula_weight         882.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_gamma                80.64(3)
_cell_formula_units_Z            2
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_cell_length_b                   12.387(2)
_cell_length_c                   16.560(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     2115.9(7)
_computing_cell_refinement       'NONIUS CAD4/PC'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.9900
_diffrn_measurement_device_type  'ENRAF-NONIUS CAD-4 '
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7857
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.60
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_refine_ls_number_reflns         7423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1789P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp052954nsi20050804_101032.cif
_cod_data_source_block           k31
_cod_original_cell_volume        2115.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506405