Cp<sub>2</sub>Ti(κ<sup>2</sup><i>-</i><sup> <i>t</i> </sup>BuNCN<sup> <i>t</i> </sup>Bu): A Complex with an Unusual κ<sup>2</sup> Coordination Mode of a Heterocumulene Featuring a Free Carbene.
Beaumier, Evan P.; Gordon, Christopher P.; Harkins, Robin P.; McGreal, Meghan E.; Wen, Xuelan; Copéret, Christophe; Goodpaster, Jason D.; Tonks, Ian A.; Journal of the American Chemical Society 142 (2020) 8006–8018; doi:10.1021/jacs.0c02487

data_4134707
_publ_section_title
;
 Cp<sub>2</sub>Ti(\k<sup>2</sup><i>-</i><sup> <i>t</i> </sup>BuNCN<sup>
 <i>t</i> </sup>Bu): A Complex with an Unusual \k<sup>2</sup> Coordination
 Mode of a Heterocumulene Featuring a Free Carbene.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8006
_journal_page_last               8018
_journal_paper_doi               10.1021/jacs.0c02487
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C33 H42 N2 Ti2'
_chemical_formula_sum            'C33 H42 N2 Ti2'
_chemical_formula_weight         562.43
_chemical_name_common            Cp4Ti2CyNCNCy
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 104.113(7)
_cell_angle_gamma                90.366(5)
_cell_formula_units_Z            6
_cell_length_a                   10.4518(16)
_cell_length_b                   19.916(3)
_cell_length_c                   21.075(3)
_cell_measurement_reflns_used    2863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5165
_cell_measurement_theta_min      2.4715
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_computing_cell_refinement       'SAINT, Bruker'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_number            151255
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_min         2.114
_diffrn_source                   fine
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.5567
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       plates
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         25560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+13.9197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1806
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_reflns_number_total             25560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02487_si_008.cif
_cod_data_source_block           19029A_a
_cod_depositor_comments
'Adding full bibliography for 4134704--4134710.cif.'
_cod_original_cell_volume        4196.9(11)
_cod_database_code               4134707
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              48096
_shelx_hkl_checksum              48857