Electronic Coupling in [Mo2]-Bridge-[Mo2] Systems with Twisted Bridges.
Zhang, Hong Li; Zhu, Guang Yuan; Wang, Gangyi; Meng, Miao; Liu, Chun Y.; Lei, Hao; Inorganic chemistry 54 (2015) 11314–11322; doi:10.1021/acs.inorgchem.5b01923

data_4346677
_publ_section_title
;
 Electronic Coupling in [Mo2]-Bridge-[Mo2] Systems with Twisted Bridges.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11314
_journal_page_last               11322
_journal_paper_doi               10.1021/acs.inorgchem.5b01923
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C104 H98 Cl4 Mo4 N14 O14'
_chemical_formula_weight         2293.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                104.774(4)
_cell_angle_beta                 101.173(3)
_cell_angle_gamma                101.683(4)
_cell_formula_units_Z            1
_cell_length_a                   11.3767(4)
_cell_length_b                   13.8414(7)
_cell_length_c                   18.9787(7)
_cell_measurement_reflns_used    7445
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.8340
_cell_measurement_theta_min      4.0810
_cell_volume                     2733.2(2)
_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      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16453
_diffrn_reflns_theta_full        62.69
_diffrn_reflns_theta_max         62.69
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    5.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;100
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         8587
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0750P)^2^+13.7902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                6679
_reflns_number_total             8587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01923_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C104 H98 Cl4 Mo4 N14 O14 '
_cod_database_code               4346677