Conversion of Dinuclear, Diamagnetic [MoV2O3(NCS)8]4- into Mononuclear, Paramagnetic [MoVO(NCS)5]2- through Photolytic Ligand Redistribution
Patricia C. Secrest; Steven J. Geib; N. John Cooper; Inorganic Chemistry 36 (1997) 4182–4186; doi:10.1021/ic9607898

data_4324017
_publ_section_title
;
 Conversion of Dinuclear, Diamagnetic [MoV2O3(NCS)8]4- into Mononuclear,
 Paramagnetic [MoVO(NCS)5]2- through Photolytic Ligand Redistribution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4182
_journal_page_last               4186
_journal_paper_doi               10.1021/ic9607898
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C27 H54 Mo2 N12 O4 S8'
_chemical_formula_weight         1059.18
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                110.52(3)
_cell_angle_beta                 105.17(3)
_cell_angle_gamma                98.63(3)
_cell_formula_units_Z            1
_cell_length_a                   9.455(2)
_cell_length_b                   11.831(2)
_cell_length_c                   12.772(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1244.4(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3979
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.7425
_exptl_absorpt_correction_T_min  0.6357
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_obs          0.0617
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+0.8876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1655
_refine_ls_wR_factor_obs         0.1392
_reflns_number_observed          2549
_reflns_number_total             3913
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9607898.cif
_cod_data_source_block           pat3c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+0.8876P] 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^)+(0.0798P)^2^+0.8876P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1244.4(4)
_cod_original_sg_symbol_H-M      'P 1'
_cod_database_code               4324017
_cod_database_fobs_code          4324017