Syntheses and structures of four new mixed-amide phosphoric triamides.
Keikha, Mojtaba; Pourayoubi, Mehrdad; Tarahhomi, Atekeh; van der Lee, Arie; Acta crystallographica. Section C, Structural chemistry 72 (2016) 251–259; doi:10.1107/S2053229616001595

data_2311852
_publ_section_title
;
 Syntheses and structures of four new mixed-amide phosphoric triamides.
;
_journal_coeditor_code           FP3025
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              251
_journal_page_last               259
_journal_paper_doi               10.1107/S2053229616001595
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C19 H38 N3 O1 P2'
_chemical_formula_moiety         'C19 H38 N3 O1 P2'
_chemical_formula_sum            'C19 H38 N3 O P2'
_chemical_formula_weight         355.51
_chemical_name_systematic
;
<i>N</i>,<i>N</i>',<i>N</i>''-Tricyclohexyl-<i>N</i>''-methylphosphoric
triamide
;
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9179(10)
_cell_length_b                   8.9546(4)
_cell_length_c                   20.3544(14)
_cell_measurement_reflns_used    8077
_cell_measurement_temperature    175
_cell_measurement_theta_max      28.0970
_cell_measurement_theta_min      2.0330
_cell_volume                     3994.9(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
GEMINI (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>CRYSTALS</i> (Betteridge <i>et al.</i>,  2003) and
<i>enCIFer</i> (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      175
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33932
_diffrn_reflns_theta_full        25.210
_diffrn_reflns_theta_max         28.977
_diffrn_reflns_theta_min         1.858
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.27
_refine_diff_density_min         -0.55
_refine_ls_abs_structure_details 'Flack (1983), 4252 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         8783
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.1240
_refine_ls_shift/su_max          0.0038210
_refine_ls_shift/su_mean         0.0007823
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.20P)^2^ + 0.00P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3318
_refine_ls_wR_factor_gt          0.3133
_refine_ls_wR_factor_ref         0.3261
_reflns_number_gt                6779
_reflns_number_total             9291
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            fp3025sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        3994.9(3)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C19 H38 N3 O1 P2'
_cod_database_code               2311852