Optical Determination of Electron Transfer Dynamics and Kinetics for Asymmetrical [Mo2]‒ph‒[Mo2] Systems
Yu, Wei Yong; Meng, Miao; Lei, Hao; He, Xue Dan; Liu, Chun Y.; The Journal of Physical Chemistry C 120 (2016) 12411–; doi:10.1021/acs.jpcc.6b03792

data_1543392
_publ_section_title
;
 Optical Determination of Electron Transfer Dynamics and Kinetics for
 Asymmetrical [Mo2]--ph--[Mo2] Systems
;
_journal_issue                   23
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              12411
_journal_paper_doi               10.1021/acs.jpcc.6b03792
_journal_volume                  120
_journal_year                    2016
_chemical_formula_sum            'C98 H95 Mo4 N13 O15'
_chemical_formula_weight         2078.63
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.619(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.5322(6)
_cell_length_b                   18.0326(6)
_cell_length_c                   19.3503(7)
_cell_measurement_reflns_used    6795
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.6890
_cell_measurement_theta_min      4.4120
_cell_volume                     5054.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17212
_diffrn_reflns_theta_full        62.52
_diffrn_reflns_theta_max         62.52
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    4.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.096
_platon_squeeze_details
;
;
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7965
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0448P)^2^+11.3291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                6376
_reflns_number_total             7965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp6b03792_si_002.cif
_cod_data_source_block           no-ph-o2
_cod_depositor_comments
'Adding full bibliography for 1543392--1543394.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1543392