Competing and directing interactions in new phosphoramide/thiophosphoramide structures: energy considerations and evidence for CH⋯HC contacts and aliphatic–aromatic stacking
Hosseinpoor, Saeed; Pourayoubi, Mehrdad; Abrishami, Mozhgan; Sobati, Marjan; Karimi Ahmadabad, Fatemeh; Sabbaghi, Fahimeh; Nečas, Marek; Dušek, Michal; Kučeráková, Monika; Kaur, Manpreet; CrystEngComm 25 (2023) 2557–2569; doi:10.1039/D3CE00204G

data_7246572
_publ_section_title
;
 Competing and directing interactions in new
 phosphoramide/thiophosphoramide structures: energy considerations and
 evidence for CH&#x22EF;HC contacts and aliphatic--aromatic stacking
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2557
_journal_page_last               2569
_journal_paper_doi               10.1039/D3CE00204G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C18 H28 Cl1 N2 O2 P1'
_chemical_formula_sum            'C18 H28 Cl N2 O2 P'
_chemical_formula_weight         370.9
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2022-09-18 deposited with the CCDC.	2023-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.3906(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2653(2)
_cell_length_b                   19.0533(4)
_cell_length_c                   8.9226(2)
_cell_measurement_reflns_used    17129
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      67.07
_cell_measurement_theta_min      3.97
_cell_volume                     1889.49(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3745
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29189
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.23
_diffrn_reflns_theta_max         67.23
_diffrn_reflns_theta_min         3.98
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.691
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.3037
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.14
_refine_ls_goodness_of_fit_ref   2.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    106
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.0185
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                3225
_reflns_number_total             3385
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d3ce00204g2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'nO' was changed to 'no' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (2 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7246569--7246573.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C18 H28 Cl1 N2 O2 P1'
_cod_database_code               7246572
_publcif_datablock.id            {04d221a3-83ec-4d38-b534-2129a391a38a}
_publcif_funding_html
;
;