Crystal structure and DFT calculations of Cp<sub>2</sub>NbH(SiIMe<sub>2</sub>)(SiFMe<sub>2</sub>): an asymmetric bis(silyl) niobocene hydride complex.
Rodriguez, Sara M.; Motta, Ysidro N.; Hill, Michael R.; Oelke, Laura M.; Carter, Carly C.; Cundari, Thomas R.; Yousufuddin, Muhammed; Acta crystallographica. Section C, Structural chemistry 79 (2023) 158–163; doi:10.1107/S2053229623002395

data_2312037
_publ_section_title
;
 Crystal structure and DFT calculations of
 Cp<sub>2</sub>NbH(SiIMe<sub>2</sub>)(SiFMe<sub>2</sub>): an asymmetric
 bis(silyl) niobocene hydride complex.
;
_journal_coeditor_code           OV3168
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              158
_journal_page_last               163
_journal_paper_doi               10.1107/S2053229623002395
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Nb (C5 H5)2 (C2 H6 F Si) (C2 H6 I Si) H]'
_chemical_formula_moiety         'C14 H23 F I Nb Si2'
_chemical_formula_sum            'C14 H23 F I Nb Si2'
_chemical_formula_weight         486.31
_chemical_name_systematic
Bis(\h^5^-cyclopentadienyl)(fluorodimethylsilyl)hydrido(iododimethylsilyl)niobium
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
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_cell_length_b                   8.9369(10)
_cell_length_c                   26.143(2)
_cell_measurement_reflns_used    7099
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.65
_cell_volume                     3500.8(5)
_computing_cell_refinement
;
SMART (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10487
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         1.574
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.466
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_refine_ls_number_reflns         3966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+9.7861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                3520
_reflns_number_total             3966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3168sup1.cif
_cod_data_source_block           I
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_cod_database_code               2312037
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_cod_database_fobs_code 2312037