#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:05:57 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180222 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/08/7110878.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110878
loop_
_publ_author_name
'Roessler, Beatrice'
'Kleinhenz, Sven'
'Seppelt, Konrad'
_publ_section_title
;
 Pentamethylmolybdenum
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1039
_journal_paper_doi               10.1039/b000987n
_journal_year                    2000
_chemical_formula_moiety         C~5~H~15~Ta
_chemical_formula_sum            'C5 H15 Ta'
_chemical_formula_weight         256.12
_chemical_name_common            Pentamethyltantal
_chemical_name_systematic
; 
 Pentamethyltantal 
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8500(10)
_cell_length_b                   7.8500(10)
_cell_length_c                   6.4200(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120
_cell_measurement_theta_max      26
_cell_measurement_theta_min      13
_cell_volume                     395.62(9)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'NRCVAX package'
_computing_molecular_graphics    'XPMA, ZORTEP'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 0.62
_diffrn_measured_fraction_theta_full 0.642
_diffrn_measured_fraction_theta_max 0.642
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       Omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            874
_diffrn_reflns_theta_full        44.79
_diffrn_reflns_theta_max         44.79
_diffrn_reflns_theta_min         3.67
_diffrn_standards_decay_%        2.49
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  '14400 sec'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.784
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.870
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         802
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.258
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0357P)²+0.9251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                802
_reflns_number_total             802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000987nsup1.cif
_cod_data_source_block           tame5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7110878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ta Ta 0.0000 0.0000 0.0010(3) 0.01762(7) Uani 1 4 d S
C1 C 0.0000 0.0000 0.324(2) 0.035(2) Uani 1 4 d S
H1A H 0.0600 0.1013 0.3748 0.053 Uiso 0.25 1 calc PR
H1B H 0.0577 -0.1026 0.3748 0.053 Uiso 0.25 1 calc PR
H1C H -0.1177 0.0013 0.3748 0.053 Uiso 0.25 1 calc PR
C2 C -0.2518(9) 0.0449(11) -0.1197(11) 0.0403(14) Uani 1 1 d .
H2A H -0.2475 0.0494 -0.2722 0.061 Uiso 1 1 calc R
H2B H -0.2950 0.1535 -0.0659 0.061 Uiso 1 1 calc R
H2C H -0.3276 -0.0476 -0.0760 0.061 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ta 0.01777(8) 0.01777(8) 0.01732(11) 0.000 0.000 0.000
C1 0.039(4) 0.039(4) 0.027(5) 0.000 0.000 0.000
C2 0.024(2) 0.057(4) 0.040(3) 0.006(3) -0.005(2) 0.009(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Ta C2 111.1(2) . 2
C1 Ta C2 111.1(2) . 4
C2 Ta C2 82.55(14) 2 4
C1 Ta C2 111.1(2) . 3
C2 Ta C2 82.55(14) 2 3
C2 Ta C2 137.8(4) 4 3
C1 Ta C2 111.1(2) . .
C2 Ta C2 137.8(4) 2 .
C2 Ta C2 82.55(14) 4 .
C2 Ta C2 82.55(14) 3 .
Ta C1 H1A 110.3 . .
Ta C1 H1B 110.3 . .
H1A C1 H1B 108.6 . .
Ta C1 H1C 110.3 . .
H1A C1 H1C 108.6 . .
H1B C1 H1C 108.6 . .
Ta C2 H2A 109.5 . .
Ta C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Ta C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ta C1 2.073(13) .
Ta C2 2.152(6) 2
Ta C2 2.152(6) 4
Ta C2 2.152(6) 3
Ta C2 2.152(6) .
C1 H1A 0.9931 .
C1 H1B 0.9931 .
C1 H1C 0.9931 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
