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_4309791
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' a.hill@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 3216 '
_publ_contact_author_name        ' Anthony F. Hill '
_publ_contact_author_phone       ' 61 2 6125 8577 '
_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            'C25 H35 B Cl4 N7 Nb S3'
_chemical_formula_weight         775.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_gamma                107.50(3)
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_cell_measurement_temperature    200(2)
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_cell_volume                     1808.7(7)
_computing_cell_refinement       DENZO-SMN
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_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)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.828
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_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            orange
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_R_factor_all          0.0726
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+1.9475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051218vsi20050722_051027.cif
_cod_data_source_block           mks48
_cod_original_cell_volume        1808.7(6)
_cod_database_code               4309791