Abnormally Long-Range Diamagnetic Anisotropy Induced by Cyclic dδ-pππ Conjugation within a Six-Membered Dimolybdenum/Chalcogen Ring
Zhong Fei Tan; Chun Y. Liu; Ziyun Li; Miao Meng; Ng Seik Weng; Inorganic Chemistry 51 (2012) 2212–2221; doi:10.1021/ic2021947

data_4328338
_publ_section_title
;
 Abnormally Long-Range Diamagnetic Anisotropy Induced by Cyclic d\d-p\p\p
 Conjugation within a Six-Membered Dimolybdenum/Chalcogen Ring
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2212
_journal_page_last               2221
_journal_paper_doi               10.1021/ic2021947
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(SeH)2, 2CH2Cl2'
_chemical_formula_sum            'C92 H96 Cl4 Mo4 N12 O12 Se2'
_chemical_formula_weight         2245.29
_chemical_name_common            '[Mo2(DAniF)3]2(SeH)2, 2CH2Cl2'
_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                106.856(2)
_cell_angle_beta                 110.300(2)
_cell_angle_gamma                104.309(2)
_cell_formula_units_Z            1
_cell_length_a                   13.7167(17)
_cell_length_b                   14.1504(18)
_cell_length_c                   14.4465(18)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.39
_cell_volume                     2320.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker 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      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16103
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         'non area detector'
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.7156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.898
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         10335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+13.8373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                8811
_reflns_number_total             10335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021947_si_001_1.cif
_cod_data_source_block           '[Mo2(DAniF)3]2(SeH)2'
_cod_database_code               4328338