Cyclohexylmethylammonium <i>N</i>,<i>N</i>'-dicyclohexyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-(2,2,2-trifluoroacetyl)phosphonic triamide)
Yazdanbakhsh, Mohammad; Eshtiagh-Hosseini, Hossein; Sabbaghi, Fahimeh; Acta Crystallographica Section E 65 (2009) o78–; doi:10.1107/S1600536808040737

data_2220589
_publ_section_title
;Cyclohexylmethylammonium
 <i>N</i>,<i>N</i>'-dicyclohexyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-(2,2,2-trifluoroacetyl)phosphonic
 triamide)
;
_journal_coeditor_code           NG2519
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o78
_journal_paper_doi               10.1107/S1600536808040737
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C7 H16 N +, C16 H28 F3 N3 O2 P -'
_chemical_formula_moiety         'C7 H16 N +, C16 H28 F3 N3 O2 P -'
_chemical_formula_sum            'C23 H44 F3 N4 O2 P'
_chemical_formula_weight         496.59
_chemical_name_systematic
;
Cyclohexylmethylammonium
<i>N</i>,<i>N</i>'-dicyclohexyl-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>''-
(2,2,2-trifluoroacetyl)phosphonic triamide)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.039(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.183(3)
_cell_length_b                   30.893(7)
_cell_length_c                   9.241(2)
_cell_measurement_reflns_used    365
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2617.9(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23153
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+2.4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                2673
_reflns_number_total             5148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2519.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220589
_cod_database_fobs_code          2220589