Lamellar columnar liquid-crystalline mesophases as a 2D platform for anhydrous proton conduction
Cuerva, Cristián; Campo, José A.; Cano, Mercedes; Schmidt, Rainer; Journal of Materials Chemistry C 7 (2019) 10318–; doi:10.1039/C9TC03627J

data_7237946
_publ_section_title
;
 Lamellar columnar liquid-crystalline mesophases as a 2D platform for
 anhydrous proton conduction
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10318
_journal_paper_doi               10.1039/C9TC03627J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C28 H38 Br2 N4 O2 Pd'
_chemical_formula_weight         728.84
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-07-02 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.027(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5067(15)
_cell_length_b                   21.4211(18)
_cell_length_c                   20.0413(17)
_cell_measurement_reflns_used    3056
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.4190
_cell_measurement_theta_min      3.7300
_cell_volume                     6223.9(10)
_computing_cell_refinement
; 
'Fri May 23 12:02:40 2014' 
;
_computing_data_collection
; 
'Fri May 23 12:02:40 2014' 
;
_computing_data_reduction
; 
'Fri May 23 12:02:40 2014' 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3317
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23837
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    3.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Fri May 23 12:02:40 2014' 
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.4200
_exptl_crystal_size_mid          0.1400
_exptl_crystal_size_min          0.1200
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+25.3700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                3667
_reflns_number_total             5483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9tc03627j2.cif
_cod_data_source_block           35pd6br2
_cod_database_code               7237946