Electronic Structure and Excited-State Dynamics of the Molecular Triads: trans-M2(TiPB)2[O2CC6H5-η6-Cr(CO)3]2, Where M = Mo or W, and TiPB = 2,4,6-triisopropylbenzoate
Samantha E. Brown-Xu; Malcolm H. Chisholm; Christopher B. Durr; Terry L. Gustafson; Vesal Naseri; Thomas F. Spilker; Journal of the American Chemical Society 134 (2012) 20820–20826; doi:10.1021/ja310651y

data_4119055
_publ_section_title
;
 Electronic Structure and Excited-State Dynamics of the Molecular Triads:
 trans-M2(TiPB)2[O2CC6H5-\h6-Cr(CO)3]2, Where M = Mo or W, and TiPB =
 2,4,6-triisopropylbenzoate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20820
_journal_page_last               20826
_journal_paper_doi               10.1021/ja310651y
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H56 Cr2 Mo2 O14, 13/3(C6 H6)'
_chemical_formula_sum            'C78 H82 Cr2 Mo2 O14'
_chemical_formula_weight         1539.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-02-23T12:56:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                61.8080(14)
_cell_angle_beta                 81.3167(7)
_cell_angle_gamma                81.9714(7)
_cell_formula_units_Z            3
_cell_length_a                   16.11170(29)
_cell_length_b                   19.30010(29)
_cell_length_c                   20.23890(29)
_cell_measurement_reflns_used    14046
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.465
_cell_measurement_theta_min      1.018
_cell_measurement_wavelength     0.71073
_cell_volume                     5466.37(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.170199E-1
_diffrn_orient_matrix_UB_12      -0.315356E-1
_diffrn_orient_matrix_UB_13      -0.225373E-1
_diffrn_orient_matrix_UB_21      0.604786E-1
_diffrn_orient_matrix_UB_22      -0.172366E-1
_diffrn_orient_matrix_UB_23      -0.81804E-2
_diffrn_orient_matrix_UB_31      -0.45788E-2
_diffrn_orient_matrix_UB_32      -0.467577E-1
_diffrn_orient_matrix_UB_33      0.50957E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45260
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       plate
_exptl_crystal_F_000             2382
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1282
_refine_ls_number_reflns         14136
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+60.3009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                10917
_reflns_number_total             14136
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja310651y_si_002.cif
_cod_data_source_block           import
_cod_depositor_comments
;

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C234 H246 Cr6 Mo6 O42'
_cod_original_formula_weight         4617.95
_cod_original_formula_moiety         '3(C52 H56 Cr2 Mo2 O14), 13(C6 H6)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        5466.368(170)
_cod_database_code               4119055