Complete disassembly of carbon disulfide by a ditantalum complex
Joachim Ballmann; Alyssa Yeo; Bruce MacKay; Sabine van Rjit; Brian Patrick; Michael Fryzuk; Chem.Commun. 46 (2010) 8794–; doi:10.1039/c0cc03483e

data_7105681
_publ_section_title
;
 Complete disassembly of carbon disulfide by a ditantalum complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              8794
_journal_paper_doi               10.1039/c0cc03483e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C48 H62 N4 P2 S2 Si4 Ta2'
_chemical_formula_sum            'C48 H62 N4 P2 S2 Si4 Ta2'
_chemical_formula_weight         1295.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                90.00
_cell_angle_beta                 100.996(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   13.9856(8)
_cell_length_b                   16.6498(10)
_cell_length_c                   35.4061(18)
_cell_measurement_reflns_used    7700
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0605
_cell_measurement_theta_min      2.4465
_cell_volume                     8093.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            55572
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    4.314
_exptl_absorpt_correction_T_max  0.5959
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS. Bruker Nonius area detector scaling and absorption correction - V2.10, Bruker AXS Inc., Madison, Wisconsin, USA (2003).'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             3852
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         14312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+6.3775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                12540
_reflns_number_total             14312
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0CC03483E.TXT
_cod_data_source_block           mf821_NPNTaS2TaNPN
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7105681