A homobimetallic vanadium d2‒d2 complex (Cp2V)2(3η:4η-Me3SiCC‒CC‒CCSiMe3):structure and magnetism
Choukroun, Robert; Lorber, Christian; Donnadieu, Bruno; Henner, Bernard; Frantz, Richard; Guerin, Christian; Chemical Communications  (1999) 1099–; doi:10.1039/a902370d

data_7115229
_publ_contact_author             'Choukroun, R.'
_publ_section_title
;
 A homobimetallic vanadium d2--d2 complex
 (Cp2V)2(3\h:4\h-Me3SiC&#xE007;C--C&#xE006;C--C&#xE007;CSiMe3):structure
 and magnetism
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1099
_journal_paper_doi               10.1039/a902370d
_journal_year                    1999
_chemical_compound_source        ?
_chemical_formula_moiety         ' C16 H19 V1 Si1 '
_chemical_formula_sum            'C16 H19 Si V'
_chemical_formula_weight         290.36
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.
_cell_angle_beta                 112.72(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4.00
_cell_length_a                   11.214(2)
_cell_length_b                   13.778(2)
_cell_length_c                   10.797(1)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180
_cell_volume                     1538.8(4)
_computing_cell_refinement
' I.P.D.S STOE Software vers 2.87 d&#x00E9;c 97 '
_computing_data_collection
' I.P.D.S STOE Software vers 2.87 d&#x00E9;c 97'
_computing_data_reduction
' I.P.D.S STOE Software vers 2.87 d&#x00E9;c 97 '
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      0
_diffrn_measurement_device
' I.P.D.S STOE Software vers 2.87 d&#x00E9;c 97'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11628
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.682mm-1
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' dark red '
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' parallelepiped '
_exptl_crystal_F_000             609.41
_exptl_crystal_size_max          0.25mm
_exptl_crystal_size_mid          0.25mm
_exptl_crystal_size_min          0.40mm
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.0975
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1719
_refine_ls_R_factor_obs          0.0329
_refine_ls_shift/su_max          0.446639
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 2.71 -1.62 2.07
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0366
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_observed          1719
_reflns_number_total             2276
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            902370d.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '180K' was changed to '180' -
the value should be numeric and without a unit
designator.

'_chemical_melting_point' value 'not measured' was
changed to '?' - the value is undefined or not
given.

'_symmetry_cell_setting' value 'Monoclinic ' changed to
'monoclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1538.76
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C16 H19 V1 Si1 '
_cod_database_code               7115229
_cell_measurement_2theta_min     4.1
_cell_measurement_2theta_max     47.9