(1<i>R</i>,2<i>R</i>)-1,2-Diammoniocyclohexane dichloride
Farrugia, Louis J.; Cross, Ronald J.; Barley, Helen R. L.; Acta Crystallographica Section E 57 (2001) o992–o993; doi:10.1107/S1600536801015872

data_2200612
_publ_section_title
;
 (1<i>R</i>,2<i>R</i>)-1,2-Diammoniocyclohexane dichloride
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o992
_journal_page_last               o993
_journal_paper_doi               10.1107/S1600536801015872
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C6 H16 N2 2+, 2 Cl -'
_chemical_formula_moiety         'C6 H16 N2 2+, 2 Cl -'
_chemical_formula_sum            'C6 H16 Cl2 N2'
_chemical_formula_weight         187.11
_chemical_name_systematic
;
(1R,2R)-1,2-diammoniocyclohexane dichloride
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1138(2)
_cell_length_b                   9.5567(2)
_cell_length_c                   11.9553(3)
_cell_measurement_reflns_used    1549
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      1
_cell_volume                     927.03(4)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10435
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    .636
_exptl_absorpt_correction_T_max  .800
_exptl_absorpt_correction_T_min  .751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .35
_refine_diff_density_max         .262
_refine_diff_density_min         -.153
_refine_ls_abs_structure_details 'Flack (1983); 1131 Friedel pairs'
_refine_ls_abs_structure_Flack   -.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          .0181
_refine_ls_R_factor_gt           .0174
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.1345P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0465
_reflns_number_gt                2662
_reflns_number_total             2709
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6109.cif
_cod_data_source_block           I
_cod_database_code               2200612