Self-assembly of molecular ions via like-charge ion interactions and through-space defined organic domains
McNally, Joshua S.; Wang, Xiaoping; hoffmann, christina; Wilson, Aaron Doyle; Chem. Commun.  (2017) –; doi:10.1039/C7CC06401B

data_7120666
_publ_section_title
;
 Self-assembly of molecular ions via like-charge ion interactions and
 through-space defined organic domains
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06401B
_journal_year                    2017
_chemical_formula_moiety         'C8 H18 N, C H O3'
_chemical_formula_sum            'C9 H19 N O3'
_chemical_formula_weight         189.25
_chemical_name_common            'cyclohexyldimethylammonium bicarbonate'
_chemical_name_systematic        'cyclohexyldimethylammonium bicarbonate'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-21 deposited with the CCDC.
2017-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.090(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8486(6)
_cell_length_b                   11.1632(4)
_cell_length_c                   10.9951(5)
_cell_measurement_reflns_used    28187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.51
_cell_measurement_theta_min      6.94
_cell_volume                     2005.79(14)
_computing_cell_refinement       Mantidplot
_computing_data_collection       'SNS PyDas'
_computing_data_reduction        Mantidplot
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_device_type  TOPAZ
_diffrn_measurement_method       'time-of-flight Laue'
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     0.70
_diffrn_radiation_wavelength_details 'Based on neutron time of flight'
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.877
_diffrn_reflns_Laue_measured_fraction_max 0.772
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34699
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         35.696
_diffrn_reflns_theta_min         3.764
_diffrn_source                   'The ORNL Spallation Neutron Scource'
_exptl_absorpt_coefficient_mu    0.3319
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
  P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst. 
  (1965), 18, 1035-1038. 
  P. R. Mallinson and K. W. Muir, J. Appl. Cryst. 
  (1985). 18, 51-53.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          1.550
_exptl_crystal_size_mid          1.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.0108(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+0.6285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7102
_reflns_number_total             7521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06401b2.cif
_cod_data_source_block           dmcha
_cod_depositor_comments
;

2018-02-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C18 H38 N2 O6'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     378.50
_cod_database_code               7120666
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.992
_exptl_absorpt_special_details
; 
Neutron linear absorption coefficient is wavelength dependent.
For each peak, the absorption coefficient mu is calculated as:
          mu = 1.8580 + 2.6280/1.7982 * wavelength  [cm^-1^]
where 
 1.8580 cm^-1 is the absorption coefficient for total scattering;
 2.6280 cm^-1 is the absorption coefficient for true absorption at 1.7982 A.
 
The value of 0.3319 (mm^-1^) shown in _exptl_absorpt_coefficient_mu 
is the sample absorption coefficient for neutron wavelength at 1.0 \%A.
;
_shelx_res_checksum              6174