Oxygen-Centered Hexatantalum Tetradecaimido Cluster Complexes
Jamin L. Krinsky; Laura L. Anderson; John Arnold; Robert G. Bergman; Inorganic Chemistry 47 (2008) 1053–1066; doi:10.1021/ic701920v

data_4304417
_publ_contact_author_email       rbergman@berkeley.edu
_publ_contact_author_name        'Robert G. Bergman'
_publ_section_title
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Oxygen-Centered Hexatantalum Tetradecaimido Cluster Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1053
_journal_page_last               1066
_journal_paper_doi               10.1021/ic701920v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C84 H70 N14 O Ta6, 4(C6 H6)'
_chemical_formula_sum            'C108 H94 N14 O Ta6'
_chemical_formula_weight         2689.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.192(4)
_cell_angle_beta                 72.097(4)
_cell_angle_gamma                60.491(4)
_cell_formula_units_Z            1
_cell_length_a                   14.137(3)
_cell_length_b                   14.262(3)
_cell_length_c                   14.343(3)
_cell_measurement_reflns_used    8307
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      33.66
_cell_measurement_theta_min      2.56
_cell_volume                     2381.5(9)
_computing_cell_refinement       'Bruker SAINT-v7.23'
_computing_data_collection       'Bruker Apex2-v2.02'
_computing_data_reduction        'Bruker SAINT-v7.23'
_computing_molecular_graphics    'Bruker SHELXTL-XP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 36.23
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  'Si-<111> channel-cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32552
_diffrn_reflns_theta_full        33.67
_diffrn_reflns_theta_max         33.67
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.586
_exptl_absorpt_correction_T_max  0.7252
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.820
_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         13506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0984P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                12494
_reflns_number_total             13506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701920v-file004.cif
_cod_data_source_block           compound_2_synch
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4304417