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_4328339
_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]2Se2 2CH2Cl2'
_chemical_formula_sum            'C92 H94 Cl4 Mo4 N12 O12 Se2'
_chemical_formula_weight         2243.27
_chemical_name_common            '[Mo2(DAniF)3]2(Se)2, 2CH2Cl2'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.5090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2710(7)
_cell_length_b                   13.7390(7)
_cell_length_c                   25.7200(14)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.261
_cell_measurement_theta_min      2.171
_cell_volume                     4685.0(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            45444
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.79
_diffrn_standards_number         'phi and omega scans'
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  0.8661
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.090(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         19954
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+8.9642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                17217
_reflns_number_total             19954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021947_si_001_2.cif
_cod_data_source_block           '[Mo2(DAniF)3]2Se2'
_cod_database_code               4328339