#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:50:30 +0100 (vie 25 de mar de 2016) $
#$Revision: 179866 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016270.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7016270
loop_
_publ_author_name
'Sattler, Aaron'
'Ruccolo, Serge'
'Parkin, Gerard'
_publ_section_title
;
 Structural characterization of TaMe(3)Cl(2) and
 Ta(PMe(3))(2)Me(3)Cl(2), a pair of five and seven-coordinate d(0)
 tantalum methyl compounds.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7777
_journal_page_last               7782
_journal_paper_doi               10.1039/c1dt10806a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C3 H9 Cl2 Ta'
_chemical_formula_weight         296.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   7.431(2)
_cell_length_b                   7.431(2)
_cell_length_c                   8.058(2)
_cell_measurement_reflns_used    4941
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.17
_cell_measurement_theta_min      2.53
_cell_volume                     385.35(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5998
_diffrn_reflns_theta_full        31.43
_diffrn_reflns_theta_max         31.43
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    14.841
_exptl_absorpt_correction_T_max  0.1553
_exptl_absorpt_correction_T_min  0.0949
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0128
_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/[σ²(Fo²)+(0.0212P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0325
_refine_ls_wR_factor_ref         0.0333
_reflns_number_gt                247
_reflns_number_total             273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10806a.txt
_cod_data_source_block           tame3s10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_cell_volume        385.36(19)
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_database_code               7016270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta Ta 0.6667 0.3333 0.2500 0.02235(9) Uani 1 12 d S . .
Cl Cl 0.6667 0.3333 -0.03695(18) 0.0503(4) Uani 1 6 d S . .
C C 0.8312(4) 0.1688(4) 0.2500 0.0444(11) Uani 1 4 d S . .
H0A H 0.9809 0.2678 0.2500 0.067 Uiso 0.50 2 calc SPR . .
H0B H 0.7944 0.0813 0.1507 0.067 Uiso 0.25 1 calc PR . .
H0C H 0.7944 0.0813 0.3493 0.067 Uiso 0.25 1 calc PR . .
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 0.02099(10) 0.02099(10) 0.02507(13) 0.000 0.000 0.01050(5)
Cl 0.0624(6) 0.0624(6) 0.0261(6) 0.000 0.000 0.0312(3)
C 0.041(2) 0.041(2) 0.063(3) 0.000 0.000 0.030(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 '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
_geom_angle_publ_flag
C Ta C 120.0 . 3_665 ?
C Ta C 120.0 . 2_655 ?
C Ta C 120.0 3_665 2_655 ?
C Ta Cl 90.0 . 16_556 ?
C Ta Cl 90.0 3_665 16_556 ?
C Ta Cl 90.0 2_655 16_556 ?
C Ta Cl 90.0 . . ?
C Ta Cl 90.0 3_665 . ?
C Ta Cl 90.0 2_655 . ?
Cl Ta Cl 180.0 16_556 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta C 2.117(5) . ?
Ta C 2.117(5) 3_665 ?
Ta C 2.117(5) 2_655 ?
Ta Cl 2.3121(16) 16_556 ?
Ta Cl 2.3121(16) . ?
