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_4340148
_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_sum            'C112.3 H112.6 Cl14.6 F3 Mo4 N16 O15 S'
_chemical_formula_weight         2916.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.715(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.881(5)
_cell_length_b                   23.811(6)
_cell_length_c                   29.914(8)
_cell_measurement_temperature    213(2)
_cell_volume                     12710(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            53200
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.8056
_exptl_absorpt_correction_T_min  0.7256
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5910
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         2.130
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1606
_refine_ls_number_reflns         16564
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+35.6455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                11059
_reflns_number_total             16564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051614drom20050920_035939.cif
_cod_data_source_block           xl
_cod_original_formula_sum        'C112.30 H112.60 Cl14.60 F3 Mo4 N16 O15 S'
_cod_database_code               4340148