Experimental and theoretical investigation of the reactivity of [(BDI*)Ti(Cl){η<sup>2</sup>-P(SiMe<sub>3</sub>)-P<i>i</i>Pr<sub>2</sub>}] towards selected ketones.
Ziółkowska, Aleksandra; Szynkiewicz, Natalia; Ponikiewski, Łukasz; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1390–1401; doi:10.1039/d0dt04014b

data_7706242
_publ_section_title
;
 Experimental and theoretical investigation of the reactivity of
 [(BDI*)Ti(Cl){\h<sup>2</sup>-P(SiMe<sub>3</sub>)-P<i>i</i>Pr<sub>2</sub>}]
 towards selected ketones.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1390
_journal_page_last               1401
_journal_paper_doi               10.1039/d0dt04014b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C44 H74 Cl1 N2 O1 P2 Si1 Ti1'
_chemical_formula_sum            'C44 H74 Cl N2 O P2 Si Ti'
_chemical_formula_weight         820.43
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-12-16T14:37:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.431(3)
_cell_angle_beta                 91.187(3)
_cell_angle_gamma                92.522(3)
_cell_formula_units_Z            4
_cell_length_a                   11.9781(4)
_cell_length_b                   16.4161(7)
_cell_length_c                   23.1523(7)
_cell_measurement_reflns_used    13108
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      2.16
_cell_measurement_wavelength     0.71073
_cell_volume                     4547.0(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_details      ' 214 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1468
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.97
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21227
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.97
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.145
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     983
_refine_ls_number_reflns         21227
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1585P)^2^+14.2357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2791
_refine_ls_wR_factor_ref         0.3278
_reflns_Friedel_coverage         0
_reflns_number_gt                11345
_reflns_number_total             21227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04014b2.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 7706236--7706242.cif.'
_cod_database_code               7706242
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.949