Relationship between interaction geometry and cooperativity measured in H-bonded networks of hydroxyl groups
Trevisan, Lucia; Bond, Andrew D.; Hunter, Christopher A.; Chemical Science 16 (2025) 7418–7423; doi:10.1039/D5SC00784D

data_1574269
_publ_section_title
;
 Relationship between interaction geometry and cooperativity measured in
 H-bonded networks of hydroxyl groups
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7418
_journal_page_last               7423
_journal_paper_doi               10.1039/D5SC00784D
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C11 H15 F O2'
_chemical_formula_sum            'C11 H15 F O2'
_chemical_formula_weight         198.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-01-27 deposited with the CCDC.	2025-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                100.253(6)
_cell_angle_beta                 98.746(6)
_cell_angle_gamma                100.247(6)
_cell_formula_units_Z            6
_cell_length_a                   6.5600(11)
_cell_length_b                   14.795(3)
_cell_length_c                   17.736(3)
_cell_measurement_reflns_used    1480
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      50.61
_cell_measurement_theta_min      2.58
_cell_volume                     1636.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1999
_diffrn_reflns_av_unetI/netI     0.1942
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15674
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        54.170
_diffrn_reflns_theta_max         54.170
_diffrn_reflns_theta_min         2.578
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.5207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       needle
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0077(9)
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.2263
_refine_ls_R_factor_gt           0.0986
_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^)+(0.0973P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.2314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1525
_reflns_number_total             3889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00784d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1574269--1574270.cif.'
_cod_database_code               1574269
_cambridge_user_name             'Lucia Trevisan'
_cambridge_user_crsid            lt459
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             LT-224
_cambridge_data_id               CH_B1_0050
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              74094