Dicyclohexylammonium bromoacetate: a low molecular mass organogelator with a one-dimensional secondary ammonium monocarboxylate (SAM) synthon.
Rojek, Tomasz; Lis, Tadeusz; Matczak-Jon, Ewa; Acta crystallographica. Section C, Structural chemistry 71 (2015) 593–597; doi:10.1107/S2053229615011018

data_2311841
_publ_section_title
;
 Dicyclohexylammonium bromoacetate: a low molecular mass organogelator
 with a one-dimensional secondary ammonium monocarboxylate (SAM) synthon.
;
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              593
_journal_page_last               597
_journal_paper_doi               10.1107/S2053229615011018
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C12 H24 N +, C2 H2 Br O2 -'
_chemical_formula_sum            'C14 H26 Br N O2'
_chemical_formula_weight         320.27
_chemical_name_systematic
;
Dicyclohexylammonium bromoacetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 100.38(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.847(3)
_cell_length_b                   17.679(6)
_cell_length_c                   9.564(3)
_cell_measurement_reflns_used    7011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     1471.4(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Kuma KM-4 diffractometer with a CCD camera'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9495
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.601
_diffrn_reflns_theta_min         3.110
_exptl_absorpt_coefficient_mu    2.790
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2010), based on expressions derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0650P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2944
_reflns_number_total             3512
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3159sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311841
_shelx_estimated_absorpt_t_min   0.281
_shelx_estimated_absorpt_t_max   0.542
_shelx_hkl_checksum              29410
_shelx_res_checksum              88683
_shelxl_version_number           2.014