A New Tantalum Dinitrogen Complex and a Parahydrogen-Induced Polarization Study of Its Reaction with Hydrogen
Dawn C. Bregel; Susan M. Oldham; Rene J. Lachicotte; Richard Eisenberg; Inorganic Chemistry 41 (2002) 4371–4377; doi:10.1021/ic025578j

data_4318414
_publ_section_title
;
 A New Tantalum Dinitrogen Complex and a Parahydrogen-Induced Polarization
 Study of Its Reaction with Hydrogen
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4371
_journal_page_last               4377
_journal_paper_doi               10.1021/ic025578j
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C42 H64 Cl2 N2 O0.5 Ta2'
_chemical_formula_weight         1037.75
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.3370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2650(2)
_cell_length_b                   28.1964(4)
_cell_length_c                   19.0302(3)
_cell_measurement_temperature    193(2)
_cell_volume                     4905.58(15)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -31
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    4.593
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    NA
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.879
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.192
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7006
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.192
_refine_ls_R_factor_all          0.0698
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_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+17.3868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1571
_refine_ls_wR_factor_obs         0.1486
_reflns_number_observed          5325
_reflns_number_total             7006
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025578j.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NA' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+17.3868P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+17.3868P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C42 H64 Cl2 N2 O0.50 Ta2'
_cod_database_code               4318414