<i>p</i>-Tolyl bis(cyclohexylamido)phosphinate
Raissi Shabari, Akbar; Pourayoubi, Mehrdad; Taghizadeh, Afsaneh; Ghoreishi, Farnaz; Vahdani, Banafsheh; Acta Crystallographica Section E 67 (2011) o2167–; doi:10.1107/S1600536811029722

data_2231215
_publ_section_title
;
 <i>p</i>-Tolyl bis(cyclohexylamido)phosphinate
;
_journal_coeditor_code           LH5287
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2167
_journal_paper_doi               10.1107/S1600536811029722
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H31 N2 O2 P'
_chemical_formula_moiety         'C19 H31 N2 O2 P'
_chemical_formula_sum            'C19 H31 N2 O2 P'
_chemical_formula_weight         350.43
_chemical_name_common
;
<i>p</i>-Tolyl bis(cyclohexylamido)phosphinate
;
_chemical_name_systematic
;
1-{[bis(phenylamino)phosphoryl]oxy}-4-methylbenzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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
_cell_angle_beta                 99.247(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.131(5)
_cell_length_b                   19.333(5)
_cell_length_c                   11.291(5)
_cell_measurement_reflns_used    3912
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      1.82
_cell_volume                     1967.3(15)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008),
PLATON (Spek, 2009) and
enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II image plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.1636
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14835
_diffrn_reflns_theta_full        29.20
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[MULABS (Blessing, 1995) in PLATON (Spek, 2009)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.760
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0255P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                1925
_reflns_number_total             5296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5287.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2231215
_cod_database_fobs_code          2231215