Dicyclohexylammonium (<i>S</i>)-2-azido-3-phenylpropanoate
Petrik, Sebastian J.; Brown, Christopher L.; Boyd, Sue E.; Healy, Peter C.; Acta Crystallographica Section E 68 (2012) o2050–; doi:10.1107/S1600536812025536

data_2235648
_publ_section_title
;
 Dicyclohexylammonium (<i>S</i>)-2-azido-3-phenylpropanoate
;
_journal_coeditor_code           TK5110
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2050
_journal_paper_doi               10.1107/S1600536812025536
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H24 N +, C9 H8 N3 O2 -'
_chemical_formula_moiety         'C12 H24 N +, C9 H8 N3 O2 -'
_chemical_formula_sum            'C21 H32 N4 O2'
_chemical_formula_weight         372.51
_chemical_name_systematic
;
Dicyclohexylammonium (<i>S</i>)-2-azido-3-phenylpropanoate
;
_space_group_IT_number           1
_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                113.187(6)
_cell_angle_beta                 99.919(6)
_cell_angle_gamma                92.815(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4557(7)
_cell_length_b                   11.0580(6)
_cell_length_c                   11.0715(8)
_cell_measurement_reflns_used    3545
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.4509
_cell_measurement_theta_min      3.2322
_cell_volume                     1039.46(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
'TeXsan (Molecular Structure Corporation, 2001) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 16.0774
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6774
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.370
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4986
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.0496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                4410
_reflns_number_total             4986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5110.cif
_cod_data_source_block           I
_cod_database_code               2235648
_cod_database_fobs_code          2235648