(η^4^-Cyclooctatetraene)(η^8^-cyclooctatetraene)iodidotantalum(V)
Verma, Pratik; Sussman, Victor J.; Brennessel, William W.; Ellis, John E.; Acta Crystallographica Section E 70 (2014) m245–m246; doi:10.1107/S1600536814012379

data_2239641
_publ_section_title
;
 (\h^4^-Cyclooctatetraene)(\h^8^-cyclooctatetraene)iodidotantalum(V)
;
_journal_coeditor_code           LH5707
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m245
_journal_page_last               m246
_journal_paper_doi               10.1107/S1600536814012379
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ta (C8 H8)2 I]'
_chemical_formula_moiety         'C16 H16 I Ta'
_chemical_formula_sum            'C16 H16 I Ta'
_chemical_formula_weight         516.14
_chemical_name_common            3149
_chemical_name_systematic
;
(\h^4^-Cyclooctatetraene)(\h^8^-cyclooctatetraene)iodidotantalum(V)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 113.522(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3626(14)
_cell_length_b                   11.0200(11)
_cell_length_c                   9.3467(9)
_cell_measurement_reflns_used    937
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.41
_cell_volume                     1356.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8110
_diffrn_reflns_theta_full        27.485
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         2.377
_exptl_absorpt_coefficient_mu    10.358
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2012)'
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.717
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+5.3173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                1520
_reflns_number_total             1636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5707sup1.cf
_cod_data_source_block           I
_cod_database_code               2239641
_cod_database_fobs_code          2239641
_shelx_estimated_absorpt_t_min   0.424
_shelx_estimated_absorpt_t_max   0.424
_shelx_hkl_checksum              64011
_shelx_res_checksum              21432
_shelxl_version_number           2.014