New azido-substituted tantalum compounds: syntheses and DFT examination of nitrogen-rich mono-, di-, and trinuclear tantalum(v) compounds.
Huang, Shih-Huang; Nesterov, Vladimir N.; Richmond, Michael G.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3453–3461; doi:10.1039/c3dt53101e

data_7029180
_publ_section_title
;
 New azido-substituted tantalum compounds: syntheses and DFT examination
 of nitrogen-rich mono-, di-, and trinuclear tantalum(v) compounds.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3453
_journal_page_last               3461
_journal_paper_doi               10.1039/c3dt53101e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C16 H48 N14 Ta2'
_chemical_formula_sum            'C16 H48 N14 Ta2'
_chemical_formula_weight         798.58
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 108.6970(10)
_cell_angle_gamma                90.00
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_cell_length_a                   10.9504(8)
_cell_length_b                   12.2006(9)
_cell_length_c                   11.1011(8)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.58
_cell_volume                     1404.85(18)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8480
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    7.814
_exptl_absorpt_correction_T_max  0.2712
_exptl_absorpt_correction_T_min  0.1483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.509
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1617
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_refine_ls_R_factor_all          0.0112
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0073P)^2^+2.8500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0254
_refine_ls_wR_factor_ref         0.0255
_reflns_number_gt                1585
_reflns_number_total             1617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53101e.txt
_cod_data_source_block           str0188h
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7029180