Vanadium (β-(Dimethylamino)ethyl)cyclopentadienyl Complexes with Diphenylacetylene Ligands
Liu, Guohua; Lu, Xiaoquan; Gagliardo, Marcella; Beetstra, Dirk J.; Meetsma, Auke; Hessen, Bart; Organometallics 27 (2008) 2316–; doi:10.1021/om8000718

data_4071272
_publ_section_title
;
 Vanadium (\b-(Dimethylamino)ethyl)cyclopentadienyl Complexes with
 Diphenylacetylene Ligands
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2316
_journal_paper_doi               10.1021/om8000718
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C37 H34 N V'
_chemical_formula_sum            'C37 H34 N V'
_chemical_formula_weight         543.59
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 116.330(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5142(9)
_cell_length_b                   30.774(3)
_cell_length_c                   10.5010(10)
_cell_measurement_reflns_used    3277
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      2.41
_cell_volume                     2755.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 1.21
_diffrn_measured_fraction_theta_max 2.41
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1068
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1144
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_correction_T_min  0.9038
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platele
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.12(10)
_refine_diff_density_min         -0.43
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                3045
_reflns_number_total             4842
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            om8000718-file004.cif
_cod_data_source_block
;
;
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4071272