Diphenyl (<i>o</i>-tolylamido)phosphonate
Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Zargaran, Poorya; Acta Crystallographica Section E 67 (2011) o1170–; doi:10.1107/S1600536811013924

data_2230067
_publ_section_title
;
 Diphenyl (<i>o</i>-tolylamido)phosphonate
;
_journal_coeditor_code           LH5229
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1170
_journal_paper_doi               10.1107/S1600536811013924
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H18 N O3 P'
_chemical_formula_moiety         'C19 H18 N O3 P'
_chemical_formula_sum            'C19 H18 N O3 P'
_chemical_formula_weight         339.31
_chemical_name_systematic
;
Diphenyl (<i>o</i>-tolylamido)phosphonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.650(2)
_cell_angle_beta                 84.036(2)
_cell_angle_gamma                62.429(2)
_cell_formula_units_Z            4
_cell_length_a                   10.2986(13)
_cell_length_b                   10.3540(12)
_cell_length_c                   17.993(2)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      56.0
_cell_measurement_theta_min      4.48
_cell_volume                     1691.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17593
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         8135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.9439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                6772
_reflns_number_total             8135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5229.cif
_cod_data_source_block           I
_cod_original_cell_volume        1691.4(4)
_cod_database_code               2230067
_cod_database_fobs_code          2230067