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_4304443
_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         C94H54F42Mo4N12O4Sb,3CH2Cl2
_chemical_formula_sum            'C97 H60 Cl6 F42 Mo4 N12 O4 Sb'
_chemical_formula_weight         2973.78
_chemical_name_common            '[Mo2(DmCF3F)3]2(squarate)SbF6,3CH2Cl2'
_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                103.889(4)
_cell_angle_beta                 104.596(4)
_cell_angle_gamma                103.716(4)
_cell_formula_units_Z            1
_cell_length_a                   10.635(3)
_cell_length_b                   14.747(4)
_cell_length_c                   19.804(5)
_cell_measurement_temperature    213(2)
_cell_volume                     2767.6(13)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15375
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.8942
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1457
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         9635
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+19.2273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                7863
_reflns_number_total             9635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701937c-file002_2.cif
_cod_data_source_block           xl3
_cod_original_cell_volume        2767.6(12)
_cod_database_code               4304443