(1<i>R</i>,3<i>S</i>)-1,2,2-Trimethylcyclopentane-1,3-diammonium sulfate
Chu, Zhao-Lian; Fan, Ying; Huang, Wei; Liu, Jian-Lan; Acta Crystallographica Section E 63 (2007) o4927–o4927; doi:10.1107/S1600536807061958

data_2216700
_publ_section_title
;
 (1<i>R</i>,3<i>S</i>)-1,2,2-Trimethylcyclopentane-1,3-diammonium
 sulfate
;
_journal_coeditor_code           NG2395
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4927
_journal_page_last               o4927
_journal_paper_doi               10.1107/S1600536807061958
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H20 N2 2+, S O4 2-'
_chemical_formula_moiety         'C8 H20 N2 2+, O4 S1 2-'
_chemical_formula_sum            'C8 H20 N2 O4 S'
_chemical_formula_weight         240.32
_chemical_name_systematic
;
(1R,3S)-1,2,2-Trimethylcyclopentane-1,3-diammonium sulfate
;
_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                   6.5631(7)
_cell_length_b                   8.2864(9)
_cell_length_c                   19.872(2)
_cell_measurement_reflns_used    5952
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.212
_cell_measurement_theta_min      2.458
_cell_volume                     1080.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6729
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.9614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.550
_refine_ls_abs_structure_details 'Flack (1983), 1008 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_coef       0
_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     141
_refine_ls_number_reflns         2573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.3153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                2530
_reflns_number_total             2573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2395.cif
_cod_data_source_block           I
_cod_database_code               2216700
_cod_database_fobs_code          2216700