Titanocene pnictinidene complexes.
Fischer, Malte; Reiß, Fabian; Hering-Junghans, Christian; Chemical communications (Cambridge, England) 57 (2021) 5626–5629; doi:10.1039/d1cc01305j

data_7128296
_publ_section_title
;
 Titanocene pnictinidene complexes.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5626
_journal_page_last               5629
_journal_paper_doi               10.1039/d1cc01305j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C43 H56 P As Ti, 1.33 (C6 H14)'
_chemical_formula_sum            'C51 H74.67 As P Ti'
_chemical_formula_weight         841.56
_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
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                79.424(2)
_cell_angle_beta                 81.436(2)
_cell_angle_gamma                89.781(2)
_cell_formula_units_Z            6
_cell_length_a                   17.7808(5)
_cell_length_b                   19.3646(5)
_cell_length_c                   21.7658(5)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.57
_cell_measurement_theta_min      2.32
_cell_volume                     7282.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
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_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            103642
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_min         2.089
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.763
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1317
_refine_ls_number_reflns         24760
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0637P)^2^+5.3846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18627
_reflns_number_total             24760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01305j2.cif
_cod_data_source_block           ax2049_Cp2Ti_AsDipTer_PMe3_cmpd5
_cod_depositor_comments
'Adding full bibliography for 7128295--7128298.cif.'
_cod_database_code               7128296
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              1607
_shelx_fab_checksum              76017