Synthesis and Structures of Niobium(V) Complexes Stabilized by Linear-Linked Aryloxide Trimers
Tsukasa Matsuo; Hiroyuki Kawaguchi; Inorganic Chemistry 41 (2002) 6090–6098; doi:10.1021/ic025882c

data_4318873
_publ_contact_author_address
;
    Coordination Chemistry Laboratories, Institute of Molecular Science
    Myodaiji, Okazaki 444-8585, Japan
;
_publ_contact_author_email       ' hkawa@ims.ac.jp '
_publ_contact_author_fax         ' +81-564-55-7290 '
_publ_contact_author_name        ' Kawaguchi Hiroyuki'
_publ_section_title
;
 Synthesis and Structures of Niobium(V) Complexes Stabilized by
 Linear-Linked Aryloxide Trimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6090
_journal_page_last               6098
_journal_paper_doi               10.1021/ic025882c
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C72 H94 Cl N2 Nb O6 '
_chemical_formula_sum            'C72 H94 Cl N2 Nb O6'
_chemical_formula_weight         1211.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.814(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.264(1)
_cell_length_b                   17.850(1)
_cell_length_c                   29.325(2)
_cell_measurement_reflns_used    19257
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.5
_cell_volume                     6927.7(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.131
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55006
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.67
_refine_diff_density_min         -3.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     839
_refine_ls_number_reflns         15854
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                7690
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic025882c_s1_5.cif
_cod_data_source_block           Nb[H(tBu-L)]2Cl(NCMe)
_cod_original_cell_volume        6927.4(9)
_cod_original_formula_sum        'C72 H94 Cl N2 Nb O6 '
_cod_database_code               4318873