Magnetic Properties of Cationic Tungsten(IV) Half Sandwich Compounds: Experimental and Theoretical Study of a Solvent and Ligand Stabilized Singlet Ground State Leading to a Thermally Induced Singlet-Triplet Spin State Interconversion
Christian Cremer; Peter Burger; Journal of the American Chemical Society 125 (2003) 7664–7677; doi:10.1021/ja028313c

data_4113829
_publ_contact_author_address
; 
'Anorg.-Chem Inst., University of Zuerich, Winterthurerstr. 190, 8057 Zuerich'
;
_publ_contact_author_email       chburger@aci.unizh.ch
_publ_contact_author_fax         '+41 1 635 6802'
_publ_contact_author_name        'Peter Burger*'
_publ_contact_author_phone       '+41 1 635 4692'
_publ_section_title
;
 Magnetic Properties of Cationic Tungsten(IV) Half Sandwich Compounds:
 Experimental and Theoretical Study of a Solvent and Ligand Stabilized
 Singlet Ground State Leading to a Thermally Induced Singlet-Triplet Spin
 State Interconversion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7664
_journal_page_last               7677
_journal_paper_doi               10.1021/ja028313c
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C49 H55 B Cl4 N4 W'
_chemical_formula_weight         1036.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9300(10)
_cell_length_b                   20.888(2)
_cell_length_c                   17.632(2)
_cell_measurement_temperature    183(2)
_cell_volume                     4517.3(8)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'Stoe IPDS software'
_computing_molecular_graphics    'Ortep-32 (Farrugia, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       'Image Plate'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6994
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       'rect. parallelepiped'
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.185
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.185
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_obs          0.0266
_refine_ls_shift/esd_max         -1.188
_refine_ls_shift/esd_mean        0.074
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0618
_refine_ls_wR_factor_obs         0.0609
_reflns_number_observed          5421
_reflns_number_total             6994
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja028313c_1.cif
_cod_data_source_block           1-NMe2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4113829