<i>N</i>,<i>N</i>',<i>N</i>''-Tris(<i>p</i>-methoxyphenyl)phosphoric triamide
Li, Chenguang; Dyer, Daniel J.; Rath, Nigam P.; Robinson, Paul D.; Acta Crystallographica Section C 61 (2005) o654–o656; doi:10.1107/S0108270105031720

data_2015205
_publ_section_title
;
 <i>N</i>,<i>N</i>',<i>N</i>''-Tris(<i>p</i>-methoxyphenyl)phosphoric
 triamide
;
_journal_coeditor_code           SK1875
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o654
_journal_page_last               o656
_journal_paper_doi               10.1107/S0108270105031720
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H24 N3 O4 P'
_chemical_formula_moiety         'C21 H24 N3 O4 P'
_chemical_formula_sum            'C21 H24 N3 O4 P'
_chemical_formula_weight         413.40
_chemical_melting_point          454.8
_chemical_name_systematic
;
N,N',N''-Tris(p-methoxyphenyl)phosphoric triamide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.930(2)
_cell_length_b                   21.790(4)
_cell_length_c                   7.7700(16)
_cell_measurement_reflns_used    7209
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.00
_cell_measurement_theta_min      2.54
_cell_volume                     2019.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX II (Bruker, 2005)'
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL and PLATON'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13717
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         34.12
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       tabular
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details 'Flack (1983), with 2277 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         6527
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.040
_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^)+(0.058P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.100
_reflns_number_gt                5686
_reflns_number_total             6527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1875.cif
_cod_data_source_block           I
_cod_original_cell_volume        2019.9(7)
_cod_database_code               2015205
_cod_database_fobs_code          2015205