(1<i>S</i>,3<i>R</i>)-1-Carboxy-2,2,3-trimethylcyclopentane-1-ammonium nitrate
Qian, Hui-Fen; Huang, Wei; Liu, Jian-Lan; Acta Crystallographica Section E 63 (2007) o3070–o3072; doi:10.1107/S1600536807025809

data_2214179
_publ_section_title
;
 (1<i>S</i>,3<i>R</i>)-1-Carboxy-2,2,3-trimethylcyclopentane-1-ammonium
 nitrate
;
_journal_coeditor_code           EZ2077
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3070
_journal_page_last               o3072
_journal_paper_doi               10.1107/S1600536807025809
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H18 N O2 +, N O3 -'
_chemical_formula_moiety         'C9 H18 N O2 +, N O3 -'
_chemical_formula_sum            'C9 H18 N2 O5'
_chemical_formula_weight         234.25
_chemical_name_common            '(1S,3R)-3-monoamino-1-camphoric acid nitrate'
_chemical_name_systematic
;
(1<i>S</i>,3<i>R</i>)-1-Carboxy-2,2,3-trimethylcyclopentane-1-ammonium
nitrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0696(19)
_cell_length_b                   12.473(3)
_cell_length_c                   13.555(4)
_cell_measurement_reflns_used    822
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      3.3
_cell_volume                     1195.3(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART 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  0.069
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7286
_diffrn_reflns_theta_full        28.1
_diffrn_reflns_theta_max         28.1
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.059
_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^)+(0.0633P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                1256
_reflns_number_total             1657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2077.cif
_cod_data_source_block           I
_cod_database_code               2214179
_cod_database_fobs_code          2214179