Molecular titanium nitrides: nucleophiles unleashed.
Grant, Lauren N.; Pinter, Balazs; Kurogi, Takashi; Carroll, Maria E.; Wu, Gang; Manor, Brian C.; Carroll, Patrick J.; Mindiola, Daniel J.; Chemical science 8 (2017) 1209–1224; doi:10.1039/c6sc03422e

data_1544186
_publ_section_title
;
 Molecular titanium nitrides: nucleophiles unleashed.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              1209
_journal_page_last               1224
_journal_paper_doi               10.1039/c6sc03422e
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C44 H62.8 N3 P2 Ti'
_chemical_formula_sum            'C48 H72.8 N3 O P2 Ti'
_chemical_formula_weight         817.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-04 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.737(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3708(10)
_cell_length_b                   12.8618(8)
_cell_length_c                   23.2563(15)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.36
_cell_volume                     4592.4(5)
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Mercury v3.6'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77037
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         1.753
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       plate
_exptl_crystal_F_000             1767
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_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.524
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     468
_refine_ls_number_reflns         10568
_refine_ls_number_restraints     19
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_refine_ls_R_factor_all          0.0565
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+4.3098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                8553
_reflns_number_total             10568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc03422e2.cif
_cod_data_source_block           9178
_cod_depositor_comments
;Adding full bibliography for 1544183--1544188.cif.

 Adding full bibliography for 1544183--1544188.cif.

The following automatic conversions were performed:

data name '_exptl_crystal_color' was replaced with
'_exptl_crystal_colour' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C48 H72.80 N3 O P2 Ti'
_cod_database_code               1544186
_platon_squeeze_void_probe_radius 1.20