Self-Assembly of Structurally Rigid Diamondoid Esters on a HOPG Surface
Burić, Nataša; González Ayani, Cosme; Vuletic, Tomislav; Sohora, Margareta; Stefanic, Zoran; Delač, Ida; Šekutor, Marina; Physical Chemistry Chemical Physics  (2026) –; doi:10.1039/D6CP00381H

data_7251780
_publ_section_title
;
 Self-assembly of structurally rigid diamondoid esters on a HOPG surface.
;
_journal_issue                   14
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8467
_journal_page_last               8477
_journal_paper_doi               10.1039/d6cp00381h
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C25 H34 O2'
_chemical_formula_weight         366.52
_chemical_name_systematic        4-Diamantyl-1-adamantanecarboxylate
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-12-22 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                81.856(3)
_cell_angle_beta                 81.082(3)
_cell_angle_gamma                62.118(4)
_cell_formula_units_Z            1
_cell_length_a                   6.5336(2)
_cell_length_b                   6.5782(3)
_cell_length_c                   13.1761(4)
_cell_measurement_reflns_used    4539
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.3280
_cell_measurement_theta_min      3.3520
_cell_volume                     492.95(4)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5965
_diffrn_reflns_point_group_measured_fraction_full 0.697
_diffrn_reflns_point_group_measured_fraction_max 0.645
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.876
_diffrn_reflns_theta_min         3.406
_exptl_absorpt_coefficient_mu    0.584
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 625 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_coef       0.007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2757
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0705P)^2^+0.0318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.355
_reflns_Friedel_fraction_full    0.395
_reflns_Friedel_fraction_max     0.338
_reflns_number_gt                2612
_reflns_number_total             2757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cp00381h2.cif
_cod_data_source_block           cm-03-nb_auto
_cod_depositor_comments          'Adding full bibliography for 7251780.cif.'
_cod_database_code               7251780
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              41985