Tetragonal Phosphorus(V) Cations As Tunable and Robust Catalytic Lewis Acids
Gilhula, James Connor; Radosevich, Alexander; Chemical Science  (2019) –; doi:10.1039/C9SC02463H

data_1551496
_publ_section_title
;
 Tetragonal Phosphorus(V) Cations As Tunable and Robust Catalytic Lewis
 Acids
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02463H
_journal_year                    2019
_chemical_formula_sum            'C45 H29 Cl3 F3 N4 O3 P S'
_chemical_formula_weight         900.10
_chemical_name_common            Pcorrole
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-03-21 deposited with the CCDC.    2019-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                78.0350(10)
_cell_angle_beta                 85.101(2)
_cell_angle_gamma                85.3720(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5292(8)
_cell_length_b                   12.5645(9)
_cell_length_c                   14.1583(10)
_cell_measurement_reflns_used    6013
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      14.191
_cell_measurement_theta_min      2.18
_cell_volume                     1994.9(2)
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS,2015)'
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS,2016)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS,2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick,2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick,2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      20(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
;
Huber three-circle goniometer with free kappa with Pilatus 1M CdTe Pixel Array Detector
;
_diffrn_measurement_method       'omega and phi scans'
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        14.23
_diffrn_reflns_theta_max         14.23
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.9980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6857
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_refine_ls_R_factor_all          0.0694
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+0.8536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                5606
_reflns_number_total             6857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9sc02463h2.cif
_cod_data_source_block           pcorrole_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2025-06-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         450.05
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum
'C22.50 H14.50 Cl1.50 F1.50 N2 O1.50 P0.50 S0.50'
_cod_database_code               1551496