Torsionally Controlled Electronic Coupling in Mixed-Valence Oxodimolybdenum Nitrosyl Scorpionates - a DFT Study
Piotr P. Romańczyk; Klemens Noga; Andrzej J. Włodarczyk; Wojciech Nitek; Ewa Broclawik; Inorganic Chemistry 49 (2010) 7676–7684; doi:10.1021/ic100024h

data_4316329
_publ_contact_author             'Roma\'nczyk, Piotr P.'
_publ_contact_author_email       piotrom@chemia.pk.edu.pl
_publ_section_title
;
 Torsionally Controlled Electronic Coupling in Mixed-Valence
 Oxodimolybdenum Nitrosyl Scorpionates - a DFT Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7676
_journal_page_last               7684
_journal_paper_doi               10.1021/ic100024h
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source
'synthesis as described, J. Chem. Soc., Dalton Trans. 1997, 2921.'
_chemical_formula_moiety         'C15 H21 B1 I1 Mo1 N8 O2'
_chemical_formula_sum            'C44 H60 B2 Mo2 N14 O5'
_chemical_formula_weight         1078.56
_chemical_name_common            4c
_chemical_name_systematic
;
(\m~2~-Oxo)-bis{hydroxy[tris(3,5-dimethylpyrazol-1-yl)borato]nitrosylmolyb
denum) toluene solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2009-12-14T18:26:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.436(5)
_cell_angle_beta                 79.060(5)
_cell_angle_gamma                81.929(5)
_cell_formula_units_Z            2
_cell_length_a                   12.282(5)
_cell_length_b                   14.201(5)
_cell_length_c                   15.448(5)
_cell_measurement_reflns_used    9366
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     2537.0(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0832281
_diffrn_orient_matrix_UB_12      -0.0012101
_diffrn_orient_matrix_UB_13      0.0032761
_diffrn_orient_matrix_UB_21      0.0100036
_diffrn_orient_matrix_UB_22      -0.0268223
_diffrn_orient_matrix_UB_23      0.0676163
_diffrn_orient_matrix_UB_31      0.0101548
_diffrn_orient_matrix_UB_32      0.0669723
_diffrn_orient_matrix_UB_33      0.0066887
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18159
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11461
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+8.7634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                7366
_reflns_number_total             11461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100024h_si_001.cif
_cod_data_source_block           4c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316329