Evidence of Disruption of Conjugation Involving Delta Bonds in Intramolecular Electronic Coupling
F. Albert Cotton; Zhong Li; Carlos A. Murillo; Inorganic Chemistry 48 (2009) 11847–11852; doi:10.1021/ic9018647

data_4303900
_publ_section_title
;
Evidence of Disruption of Conjugation Involving Delta Bonds in
Intramolecular Electronic Coupling
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11847
_journal_page_last               11852
_journal_paper_doi               10.1021/ic9018647
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'2(C94 H96 Mo4 N14 O12 S2), 2(C H2 Cl2), C Cl2'
_chemical_formula_sum            'C95.5 H98 Cl3 Mo4 N14 O12 S2'
_chemical_formula_weight         2188.11
_chemical_name_common            '[Mo2(DAniF)3]2(SCH3NCCNCH3S), 1.5(CH2Cl2)'
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                73.391(4)
_cell_angle_beta                 88.599(4)
_cell_angle_gamma                68.105(4)
_cell_formula_units_Z            2
_cell_length_a                   14.757(3)
_cell_length_b                   17.823(4)
_cell_length_c                   20.360(5)
_cell_measurement_reflns_used    9632
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.1
_cell_volume                     4741.0(19)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'none (area detector data)'
_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
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35414
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_correction_T_min  0.8473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.787
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         16557
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                11025
_reflns_number_total             16557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9018647_si_001.cif
_cod_data_source_block           xl
_cod_original_formula_sum        'C95.50 H98 Cl3 Mo4 N14 O12 S2'
_cod_database_code               4303900