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_4346678
_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            'C106 H108 Mo4 N12 O16.5 S4'
_chemical_formula_weight         2326.05
_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                101.421(5)
_cell_angle_beta                 98.685(5)
_cell_angle_gamma                98.148(5)
_cell_formula_units_Z            1
_cell_length_a                   11.3795(6)
_cell_length_b                   13.3623(8)
_cell_length_c                   18.6024(11)
_cell_measurement_reflns_used    5778
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.2684
_cell_measurement_theta_min      2.4635
_cell_volume                     2697.5(3)
_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_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17554
_diffrn_reflns_theta_full        66.37
_diffrn_reflns_theta_max         66.37
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    5.004
_exptl_absorpt_correction_T_max  0.9437
_exptl_absorpt_correction_T_min  0.5919
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9117
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0685
_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^)+(0.0753P)^2^+11.8615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                6827
_reflns_number_total             9117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01923_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C106 H108 Mo4 N12 O16.5 S4'
_cod_database_code               4346678