Exceptionally strong electronic coupling between [Mo2] units linked by substituted dianionic quinones
Cotton, F. Albert; Jin, Jia-Yi; Li, Zhong; Murillo, Carlos A.; Reibenspies, Joseph H.; Chemical Communications (Cambridge, United Kingdom)  (2008) 211–213; doi:10.1039/b710804d

data_7102785
_publ_section_title
;
 Exceptionally strong electronic coupling between [Mo2] units linked by
 substituted dianionic quinones
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   2
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              211
_journal_page_last               213
_journal_paper_doi               10.1039/b710804d
_journal_year                    2008
_chemical_formula_moiety         C102H106Cl8Mo4N14O14
_chemical_formula_sum            'C102 H106 Cl8 Mo4 N14 O14'
_chemical_formula_weight         2419.37
_chemical_name_common            (MO2(DAniF)3)2(trans-C8H8N2O2).4CH2Cl2
_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                70.111(7)
_cell_angle_beta                 73.723(6)
_cell_angle_gamma                70.823(6)
_cell_formula_units_Z            1
_cell_length_a                   11.345(4)
_cell_length_b                   16.008(6)
_cell_length_c                   16.851(6)
_cell_measurement_reflns_used    4522
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.53
_cell_volume                     2668.7(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'BRUKER-SMART 1000'
_diffrn_measurement_method       w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13517
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.218
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         8832
_refine_ls_number_restraints     796
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.130
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0953P)^2^+4.3341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                6165
_reflns_number_total             8832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710804d.txt
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102785