1-Ethynylcyclohexylammonium acetate
Steiner, Thomas; Schreurs, Antoine M. M.; Kroon, Jan; Acta Crystallographica Section C 55 (1999) 2131–2132; doi:10.1107/S0108270199012469

data_2009350
_publ_section_title
;
 1-Ethynylcyclohexylammonium acetate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2131
_journal_page_last               2132
_journal_paper_doi               10.1107/S0108270199012469
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C8 H14 N +, CH3 CO2 -'
_chemical_formula_sum            'C10 H17 N O2'
_chemical_formula_weight         183.25
_chemical_name_systematic
;
 1-ethynyl-cyclohexylammonium acetate salt
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 128.720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.573(3)
_cell_length_b                   6.4770(10)
_cell_length_c                   17.435(3)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    125
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      3.3
_cell_volume                     2165.0(6)
_computing_cell_refinement       'EVAL14 (Duisenberg, 1998)'
_computing_data_reduction        EVAL14
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      125
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f (\k = 0) and \w (\k = 147.78) scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10253
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.243
_refine_ls_extinction_coef       0.0039(13)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0428P)^2^+2.4450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                2098
_reflns_number_total             2487
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1330.cif
_cod_data_source_block           (I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 H17 N1 O2'
_cod_database_code               2009350