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.
Sattler, Aaron; Ruccolo, Serge; Parkin, Gerard; Dalton transactions (Cambridge, England : 2003) 40 (2011) 7777–7782; doi:10.1039/c1dt10806a

data_7016270
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0212P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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