Femtosecond Study of Dimolybdenum Paddlewheel Compounds with Amide/Thioamide Ligands: Symmetry, Electronic Structure, and Charge Distribution in the (1)MLCT S1 State.
Jiang, Changcheng; Young, Philip J.; Brown-Xu, Samantha; Gallucci, Judith C.; Chisholm, Malcolm H.; Inorganic chemistry 56 (2017) 1433–1445; doi:10.1021/acs.inorgchem.6b02517

data_4345022
_publ_section_title
;
 Femtosecond Study of Dimolybdenum Paddlewheel Compounds with
 Amide/Thioamide Ligands: Symmetry, Electronic Structure, and Charge
 Distribution in the (1)MLCT S1 State.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1433
_journal_page_last               1445
_journal_paper_doi               10.1021/acs.inorgchem.6b02517
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C62 H66 Mo2 N2 O4 S2'
_chemical_formula_sum            'C62 H66 Mo2 N2 O4 S2'
_chemical_formula_weight         1159.16
_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
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_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2016-03-28T14:53:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.5320(10)
_cell_angle_beta                 114.2830(10)
_cell_angle_gamma                91.4420(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4928(2)
_cell_length_b                   12.0180(2)
_cell_length_c                   12.5401(2)
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_measurement_wavelength     0.71073
_cell_volume                     1413.86(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Nonius KappaCCD'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      -0.031767
_diffrn_orient_matrix_UB_12      0.032533
_diffrn_orient_matrix_UB_13      0.062585
_diffrn_orient_matrix_UB_21      0.10014
_diffrn_orient_matrix_UB_22      0.016771
_diffrn_orient_matrix_UB_23      0.060044
_diffrn_orient_matrix_UB_31      0.003649
_diffrn_orient_matrix_UB_32      0.076529
_diffrn_orient_matrix_UB_33      -0.02068
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37572
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.141
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+0.7089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                5323
_reflns_number_total             6499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02517_si_003.cif
_cod_data_source_block           Chisholm2036
_cod_depositor_comments          'Adding full bibliography for 4345022.cif.'
_cod_database_code               4345022