Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts.
Exner, Jessica; Eusterwiemann, Steffen; Janka, Oliver; Doerenkamp, Carsten; Massolle, Anja; Niehaus, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Neugebauer, Johannes; Studer, Armido; Eckert, Hellmut; Physical chemistry chemical physics : PCCP 20 (2018) 28979–28983; doi:10.1039/c8cp05837g

data_7231781
_publ_section_title
;
 Antiferromagnetic ordering based on intermolecular London dispersion
 interactions in amphiphilic TEMPO ammonium salts.
;
_journal_issue                   46
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              28979
_journal_page_last               28983
_journal_paper_doi               10.1039/c8cp05837g
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C26 H54 I N2 O'
_chemical_formula_weight         537.61
_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   geom
_audit_update_record
;
2018-02-27 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.978(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.2916(14)
_cell_length_b                   18.5641(9)
_cell_length_c                   12.4789(7)
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      64.1965
_cell_measurement_theta_min      2.9542
_cell_volume                     5851.1(5)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
'APEX2 v.2014.1-----1 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics
'APEX2 v.2014.1-----1 (Bruker AXS Inc., 2014)'
_computing_publication_material
'APEX2 v.2014.1-----1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'KappaCCD APEXII'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1398
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            81597
_diffrn_reflns_theta_full        66.82
_diffrn_reflns_theta_max         66.82
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'fine--focus sealed tube'
_exptl_absorpt_coefficient_mu    8.713
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison,
Wisconsin, USA.'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
A badly disordered solvent molecule (probably one water molecule) was 
found in the asymmetrical unit and could not be satisfactorily refined.
The program SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18) was 
therefore used to remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecule. 
;
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         10306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+10.8398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                7400
_reflns_number_total             10306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp05837g2.cif
_cod_data_source_block           stu8415
_cod_depositor_comments
'Adding full bibliography for 7231780--7231783.cif.'
_cod_database_code               7231781
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              46928
_shelx_fab_checksum              18128