H-Bond Self-Assembly: Folding versus Duplex Formation
Núñez-Villanueva, Diego; Iadevaia, Giulia; Stross, Alexander E.; Jinks, Michael A.; Swain, Jonathan A.; Hunter, Christopher A.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b01357

data_4126010
_publ_section_title
;
 H-Bond Self-Assembly: Folding versus Duplex Formation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b01357
_journal_year                    2017
_chemical_formula_moiety         'C30 H31 O2 P'
_chemical_formula_sum            'C30 H31 O2 P'
_chemical_formula_weight         454.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.15
_cell_measurement_theta_min      3.44
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_computing_cell_refinement       'SAINT (Bruker, 2014)'
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_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33878
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        66.744
_diffrn_reflns_theta_max         66.744
_diffrn_reflns_theta_min         3.445
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.040
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         4498
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0686
_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^)+(0.0498P)^2^+1.9626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1541
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_reflns_number_gt                2830
_reflns_number_total             4498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b01357_si_003.cif
_cod_data_source_block           CH1504
_cod_original_cell_volume        2543.36(19)
_cod_database_code               4126010
_cambridge_user_name             'Jon Swain'
_cambridge_user_crsid            jas272
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             JS27-Toluene
_cambridge_data_id               ch_b1_0001
_ccdc_publ_extra_info
;
_cambridge_sample_id JS27-Toluene
_cambridge_data_id ch_b1_0001
;
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              93288
_shelx_hkl_checksum              11570