Niobium and Tantalum Tris(methimazolyl)borate Complexes [M(NC6H3iPr2-2,6)Cl2{HB(mt)3}] (M = Nb, Ta; mt = Methimazolyl)
Anthony F. Hill; A. David Rae; Matthew K. Smith; Inorganic Chemistry 44 (2005) 7316–7318; doi:10.1021/ic051218v

data_4309792
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' rae@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' A. David Rae '
_publ_contact_author_phone       ' 61 2 6125 3895 '
_publ_section_title
;
Niobium and Tantalum Tris(methimazolyl)borate Complexes
[M(NC6H3iPr2-2,6)Cl2{HB(mt)3}] (M = Nb, Ta; mt = Methimazolyl)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7316
_journal_page_last               7318
_journal_paper_doi               10.1021/ic051218v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C28 H41 B Cl2 N7 O S3 Ta'
_chemical_formula_weight         850.03
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_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2004-4-11 -  Report on [TaCl2(C12H17N)(C12H16BN6S3)].C4H8 
             by David Rae 
             for   Anthony F. Hill and Matthew K. Smith
;
_cell_angle_alpha                90.00
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_cell_measurement_temperature    200(2)
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_cell_volume                     3512.1(13)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'X -Seed'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    3.494
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_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.1
_refine_ls_shift/su_mean         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo)+(0.01Fo)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.036
_refine_ls_wR_factor_ref         0.036
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