A combined X-ray crystallography and theoretical study of N—H···O<i>X</i> (<i>X</i> is =P and —C) hydrogen bonds in two new structures with a (C—O)~2~(N)P(=<i>Y</i>) (<i>Y</i> is O and S) skeleton
Vahdani Alviri, Banafsheh; Pourayoubi, Mehrdad; Farhadipour, Abolghasem; Nečas, Marek; Bertolasi, Valerio; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618014006

data_2021342
_publ_section_title
;
 A combined X-ray crystallography and theoretical study of
 N---H&#x00B7;&#x00B7;&#x00B7;O<i>X</i> (<i>X</i> is =P and ---C) hydrogen
 bonds in two new structures with a (C---O)~2~(N)P(=<i>Y</i>) (<i>Y</i> is
 O and S) skeleton
;
_journal_coeditor_code           CU3131
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618014006
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C10 H18 N2 O4 P2 S2'
_chemical_formula_moiety         'C10 H18 N2 O4 P2 S2'
_chemical_formula_sum            'C10 H18 N2 O4 P2 S2'
_chemical_formula_weight         356.32
_chemical_name_systematic
<i>N</i>,<i>N</i>'-(1,4-Phenylene)bis(<i>O</i>,<i>O</i>'-dimethylthiophosphoramidate)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 112.9309(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   13.9580(3)
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_cell_measurement_temperature    295
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      3.088
_cell_volume                     1705.05(6)
_computing_cell_refinement
;
Denzo SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
Denzo SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
SHELXL2015 (Sheldrick, 2015b)
;
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;
SHELXL2015 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      295
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_diffrn_measured_fraction_theta_max 0.993
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_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         3.088
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4091
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.9571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                3267
_reflns_number_total             4091
_reflns_threshold_expression     'I > 2\s(I)'
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