Competing Magnetic Exchange Interactions in Tetranuclear d^1^ Systems: Synthesis, Structure, and Magnetochemistry of a Neutral Vanadium(IV) Complex with a {(VO)4(μ3-OR)2(μ2-OR)4}2+ Core
Winfried Plass; Inorganic Chemistry 36 (1997) 2200–2205; doi:10.1021/ic9613669

data_4323424
_publ_contact_author
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        Winfried Plass
        Lehrstuhl f\"ur Anorganische Chemie I
        Fakult\"at f\"ur Chemie
        Universit\"at Bielefeld
        Postfach 100131
        33501 Bielefeld
        Bundesrepublik Deutschland
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_publ_contact_author_email       winfried.plass@post.uni-bielefeld.de
_publ_contact_author_fax         '049 521 106-6003'
_publ_contact_author_phone       '049 521 106-6150'
_publ_section_title
;
 Competing Magnetic Exchange Interactions in Tetranuclear d^1^ Systems:
 Synthesis, Structure, and Magnetochemistry of a Neutral Vanadium(IV)
 Complex with a {(VO)4(\m3-OR)2(\m2-OR)4}2+ Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2200
_journal_page_last               2205
_journal_paper_doi               10.1021/ic9613669
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C35 H58 N6 O15 V4'
_chemical_formula_weight         1006.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                107.61(2)
_cell_angle_beta                 102.96(2)
_cell_angle_gamma                95.25(2)
_cell_formula_units_Z            1
_cell_length_a                   7.352(2)
_cell_length_b                   12.584(4)
_cell_length_c                   12.826(4)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1085.9(6)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens SHELXLTL PLUS'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       Omega-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  0.0343
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_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   semi
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       plates
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_obs          0.0712
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+2.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1861
_refine_ls_wR_factor_obs         0.1517
_reflns_number_observed          2465
_reflns_number_total             4294
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9613669.cif
_cod_data_source_block           vopyr
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+2.2500P] 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^)+(0.0700P)^2^+2.2500P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4323424