Crystal structure of the bis(cyclohexylammonium) succinate succinic acid salt adduct
Sarr, Modou; Diasse-Sarr, Aminata; Diop, Libasse; Plasseraud, Laurent; Cattey, Hélène; Acta Crystallographica Section E 71 (2015) 899–901; doi:10.1107/S2056989015012621

data_2240903
_publ_section_title
;
 Crystal structure of the bis(cyclohexylammonium) succinate succinic acid
 salt adduct
;
_journal_coeditor_code           ZS2336
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              899
_journal_page_last               901
_journal_paper_doi               10.1107/S2056989015012621
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2C6 H14 N +, C4 H4 O4 2-, C4 H6 O4'
_chemical_formula_moiety         '2(C6 H14 N +), C4 H4 O4 2-, C4 H6 O4'
_chemical_formula_sum            'C20 H38 N2 O8'
_chemical_formula_weight         434.52
_chemical_name_systematic
;
Bis(cyclohexylammonium) succinate succinic acid
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
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_cell_angle_gamma                90.945(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5147(5)
_cell_length_b                   10.4479(6)
_cell_length_c                   11.4082(6)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.50
_cell_volume                     1123.96(11)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
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APEX2 (Bruker, 2014)
;
_computing_data_reduction
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SAINT (Bruker, 2014)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et al.</i>,
2008)
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015)
;
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;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      115
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30513
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_min         2.819
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7101
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
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_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.7240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                4273
_reflns_number_total             5190
_reflns_threshold_expression     'I > 2\s(I)'
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