Very Large Difference in Electronic Communication of Dimetal Species with Heterobiphenylene and Heteroanthracene Units
F. Albert Cotton; Carlos A. Murillo; Mark D. Young; Rongmin Yu; Qinliang Zhao; Inorganic Chemistry 47 (2008) 219–229; doi:10.1021/ic701937c

data_4304442
_publ_section_title
;
Very Large Difference in Electronic Communication of Dimetal Species with
Heterobiphenylene and Heteroanthracene Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              219
_journal_page_last               229
_journal_paper_doi               10.1021/ic701937c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C94H54F35.99Mo4N12O4,C3.5 H10 O1.5 Cl'
_chemical_formula_sum            'C97.5 H64 Cl F36 Mo4 N12 O5.5'
_chemical_formula_weight         2594.82
_chemical_name_common            '[Mo2(DmCF3F)3]2(C4O4), C3.5 H10 O1.5 Cl'
_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                97.915(7)
_cell_angle_beta                 106.328(8)
_cell_angle_gamma                104.691(6)
_cell_formula_units_Z            1
_cell_length_a                   11.215(5)
_cell_length_b                   14.914(6)
_cell_length_c                   17.306(7)
_cell_measurement_reflns_used    7826
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.494
_cell_measurement_theta_min      2.244
_cell_volume                     2618.1(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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15631
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.9080
_exptl_absorpt_correction_T_min  0.8466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         9165
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+7.3678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                7104
_reflns_number_total             9165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701937c-file002_1.cif
_cod_data_source_block           xl2
_cod_original_cell_volume        2618.0(18)
_cod_original_formula_sum        'C97.50 H64 Cl F36 Mo4 N12 O5.50'
_cod_database_code               4304442