<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>',<i>N</i>''-bis(2-methylphenyl)phosphoric triamide monohydrate
Eslami, Farnaz; Pourayoubi, Mehrdad; Yousefi, Mohammad; Rheingold, Arnold L.; Golen, James A.; Acta Crystallographica Section E 68 (2012) o2650–; doi:10.1107/S1600536812033995

data_2236095
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dimethyl-<i>N</i>',<i>N</i>''-bis(2-methylphenyl)phosphoric
 triamide monohydrate
;
_journal_coeditor_code           BT5974
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2650
_journal_paper_doi               10.1107/S1600536812033995
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H22 N3 O P, H2 O'
_chemical_formula_moiety         'C16 H22 N3 O P, H2 O'
_chemical_formula_sum            'C16 H24 N3 O2 P'
_chemical_formula_weight         321.35
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>',<i>N</i>''-bis(2-methylphenyl)phosphoric
triamide monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.971(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7058(16)
_cell_length_b                   7.2541(11)
_cell_length_c                   22.091(3)
_cell_measurement_reflns_used    4384
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.96
_cell_volume                     1715.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and <i>enCIFer</i> (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15201
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4036
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.3428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                3135
_reflns_number_total             4036
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5974.cif
_cod_data_source_block           I
_cod_original_cell_volume        1715.3(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236095
_cod_database_fobs_code          2236095