Cyclohexyl(methyl)ammonium {bis[cyclohexyl(methyl)amino]phosphoryl}(4-methylphenylsulfonyl)azanide
Pourayoubi, Mehrdad; Fadaei, Hassan; Tarahhomi, Atekeh; Parvez, Masood; Acta Crystallographica Section E 67 (2011) o2795–; doi:10.1107/S160053681103950X

data_2231975
_publ_section_title
;
 Cyclohexyl(methyl)ammonium
 {bis[cyclohexyl(methyl)amino]phosphoryl}(4-methylphenylsulfonyl)azanide
;
_journal_coeditor_code           LH5320
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2795
_journal_paper_doi               10.1107/S160053681103950X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H16 N +, C21 H35 N3 O3 P S -'
_chemical_formula_moiety         'C7 H16 N +, C21 H35 N3 O3 P S -'
_chemical_formula_sum            'C28 H51 N4 O3 P S'
_chemical_formula_weight         554.76
_chemical_name_systematic
;
Cyclohexyl(methyl)ammonium
{bis[cyclohexyl(methyl)amino]phosphoryl}(4-methylphenylsulfonyl)azanide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.738(3)
_cell_angle_beta                 97.201(2)
_cell_angle_gamma                107.584(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6514(5)
_cell_length_b                   11.5984(5)
_cell_length_c                   13.5681(6)
_cell_measurement_reflns_used    4260
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.6
_cell_volume                     1516.59(12)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Nonius KappaCCD diffractometer with APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.1601
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.3800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                4499
_reflns_number_total             7401
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5320.cif
_cod_data_source_block           I
_cod_database_code               2231975
_cod_database_fobs_code          2231975