Capturing and Analyzing the Excited-State Structure of a Cu(I) Phenanthroline Complex by Time-Resolved Diffraction and Theoretical Calculations
Vorontsov, Ivan I.; Graber, Tim; Kovalevsky, Andrey Yu.; Novozhilova, Irina V.; Gembicky, Milan; Chen, Yu-Sheng; Coppens, Philip; Journal of the American Chemical Society 131 (2009) 6566–6573; doi:10.1021/ja900921p

data_4104342
_publ_contact_author_address
;
Department of Chemistry
State University of New York at Buffalo
732 NS Complex
Buffalo, NY 14260
USA
;
_publ_contact_author_email       coppens@buffalo.edu
_publ_contact_author_fax         '1(716)6456948 '
_publ_contact_author_name        'Coppens, Philip'
_publ_contact_author_phone       1(716)6456800x2217
_publ_section_title
;
 Capturing and Analyzing the Excited-State Structure of a Cu(I)
 Phenanthroline Complex by Time-Resolved Diffraction and Theoretical
 Calculations
;
_journal_coden_ASTM              JACSAT
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6566
_journal_page_last               6573
_journal_paper_doi               10.1021/ja900921p
_journal_volume                  131
_journal_year                    2009
_chemical_compound_source        'in-house chemical synthesis'
_chemical_formula_sum            'C40 H36 Cu F6 N2 P3'
_chemical_formula_weight         815.16
_chemical_name_common            Cu(dmp)(diphos)PF6
_chemical_name_systematic
;
 (2.9-Dimethyl-1,10-phenanthroline)-(1,2-bis(diphenylphosphino)
ethane)-copper(i) hexafluorophosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.4450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1851(5)
_cell_length_b                   13.6617(3)
_cell_length_c                   26.5689(6)
_cell_measurement_reflns_used    16329
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.31
_cell_volume                     7293.7(3)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(1)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX2'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76417
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         1.54
_diffrn_source_type              'RIGAKU RU-2000BEH'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.9248
_exptl_absorpt_correction_T_min  0.8573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS v2.10; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00120(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         16008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+8.4758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                11874
_reflns_number_total             16008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900921p_si_002.cif
_cod_data_source_block           reint
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09
;
_cod_database_code               4104342