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_4304444
_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
'C94 H90 Mo4 N12 O16,2(B C32 F24 H12), 3.5(C H2 Cl2), 0.5(C6 H14)'
_chemical_formula_sum            'C164.5 H128 B2 Cl7 F48 Mo4 N12 O16'
_chemical_formula_weight         4094.32
_chemical_name_common            '[Mo2(DAniF)3]2(squarate)(TFPB)2'
_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                72.175(4)
_cell_angle_beta                 75.608(4)
_cell_angle_gamma                67.363(4)
_cell_formula_units_Z            2
_cell_length_a                   19.639(5)
_cell_length_b                   20.531(5)
_cell_length_c                   25.398(6)
_cell_measurement_reflns_used    9199
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.18
_cell_volume                     8898(4)
_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      183(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54389
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.8661
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2393
_refine_ls_number_reflns         30971
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+20.4810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                20965
_reflns_number_total             30971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701937c-file002_3.cif
_cod_data_source_block           xl4
_cod_original_cell_volume        8898(3)
_cod_original_formula_sum        'C164.50 H128 B2 Cl7 F48 Mo4 N12 O16'
_cod_database_code               4304444