Chiral one-dimensional hydrogen-bonded architectures constructed from single-enantiomer phosphoric triamides
Eghbali Toularoud, Mahsa; Pourayoubi, Mehrdad; Dušek, Michal; Eigner, Václav; Damodaran, Krishnan; Acta Crystallographica Section C 74 (2018) 608–617; doi:10.1107/S2053229618004734

data_2021094
_publ_section_title
;
 Chiral one-dimensional hydrogen-bonded architectures constructed from
 single-enantiomer phosphoric triamides
;
_journal_coeditor_code           QS3068
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              608
_journal_page_last               617
_journal_paper_doi               10.1107/S2053229618004734
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C23 H24 F2 N3 O2 P1'
_chemical_formula_moiety         'C23 H24 F2 N3 O2 P1'
_chemical_formula_sum            'C23 H24 F2 N3 O2 P'
_chemical_formula_weight         443.4
_chemical_name_systematic
'<i>N</i>-(2,6-Difluorobenzoyl)-<i>N</i>',<i>N</i>''-bis[(<i>S</i>)-(-)-\a-methylbenzyl]phosphoric triamide'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                77.398(2)
_cell_angle_beta                 75.589(2)
_cell_angle_gamma                87.635(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7608(3)
_cell_length_b                   10.6134(3)
_cell_length_c                   11.2721(3)
_cell_measurement_reflns_used    14044
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      67.16
_cell_measurement_theta_min      4.12
_cell_volume                     1103.64(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>CrystalExplorer</i> (Wolff <i>et al</i>., 2013)
;
_computing_publication_material
;
JANA2006 (Version 24/09/2015; Pet\<r\'i\<cek <i>et al.</i>,  2014),
<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007) and
<i>MCE2005</i> (Rohl\'icek & Hus\'ak, 2007)
;
_computing_structure_refinement
;
JANA2006 (Version 24/09/2015; Pet\<r\'i\<cek <i>et al.</i>,  2014)
;
_computing_structure_solution
;
JANA2006 (Version 24/09/2015; Pet\<r\'i\<cek <i>et al.</i>,  2014)
;
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur/Gemini ultra diffractometer with an AtlasS2 detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21163
_diffrn_reflns_theta_full        67.2
_diffrn_reflns_theta_max         67.2
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3344
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.526
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details ' 3546 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.014(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.71
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    177
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7492
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0381
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                6976
_reflns_number_total             7492
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            qs3068sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C23 H24 F2 N3 O2 P1'
_cod_database_code               2021094
_cod_database_fobs_code          2021094