Cyclohexylammonium acetate–<i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphoric triamide (1/1)
Pourayoubi, Mehrdad; Keikha, Mojtaba; Rheingold, Arnold L.; Golen, James A.; Acta Crystallographica Section E 68 (2012) o2266–; doi:10.1107/S1600536812028589

data_2235408
_publ_section_title
;
 Cyclohexylammonium
 acetate--<i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphoric triamide
 (1/1)
;
_journal_coeditor_code           FF2071
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2266
_journal_paper_doi               10.1107/S1600536812028589
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H14 N +, C2 H3 O2 -, C18 H36 N3 O P'
_chemical_formula_moiety         'C6 H14 N +, C2 H3 O2 -, C18 H36 N3 O P'
_chemical_formula_sum            'C26 H53 N4 O3 P'
_chemical_formula_weight         500.69
_chemical_name_systematic
;
Cyclohexylammonium
acetate--<i>N</i>,<i>N</i>',<i>N</i>''-tricyclohexylphosphoric triamide
(1/1)
;
_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                 104.523(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7663(8)
_cell_length_b                   10.9011(7)
_cell_length_c                   21.2791(13)
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.49
_cell_volume                     2866.7(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2005)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008)  and Mercury (Macrae et al., 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21979
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_correction_T_min  0.9565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5898
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+1.5804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                4702
_reflns_number_total             5898
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2071.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235408
_cod_database_fobs_code          2235408