Strong electronic interaction between two dimolybdenum units linked by a tetraazatetracene.
Cotton, F. Albert; Li, Zhong; Liu, Chun Y.; Murillo, Carlos A.; Villagrán, Dino; Inorganic chemistry 45 (2006) 767–778; doi:10.1021/ic051614d

data_4340149
_publ_section_title
;
 Strong electronic interaction between two dimolybdenum units linked by a
 tetraazatetracene.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              767
_journal_page_last               778
_journal_paper_doi               10.1021/ic051614d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2C14H8N4(PF6)2,4CH2Cl2'
_chemical_formula_sum            'C108 H106 Cl8 F12 Mo4 N16 O12 P2'
_chemical_formula_weight         2777.39
_chemical_name_common            '[Mo2(DAniF)3]2C14H8N4(PF6)2,4CH2Cl2'
_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                60.865(2)
_cell_angle_beta                 81.414(2)
_cell_angle_gamma                70.215(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3360(15)
_cell_length_b                   16.948(2)
_cell_length_c                   17.203(2)
_cell_measurement_reflns_used    10617
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.323
_cell_measurement_theta_min      2.197
_cell_volume                     2955.6(6)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17471
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.8004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         10617
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+3.2792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                7963
_reflns_number_total             10617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051614drom20050920_035939.cif
_cod_data_source_block           xl
_cod_original_cell_volume        2955.7(6)
_cod_database_code               4340149