Ultrashort Hδ+ ··· Hδ- intermolecular distance in a supramolecular system in the solid state
Garcia-Marquez, Alfonso; Frontera, Antonio; Roisnel, Thierry; Gramage-Doria, Rafael; Chemical Communications  (2021) –; doi:10.1039/D1CC02143E

data_7128516
_publ_section_title
;
 Ultrashort H\d+ &#x00B7;&#x00B7;&#x00B7; H\d- intermolecular distance in
 a supramolecular system in the solid state
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC02143E
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H15 O P'
_chemical_formula_sum            'C18 H15 O P'
_chemical_formula_weight         278.27
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.3794(16)
_cell_length_b                   26.3794
_cell_length_c                   8.4535(5)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4982
_cell_measurement_theta_min      2.1836
_cell_measurement_wavelength     0.710730
_cell_volume                     5882.6(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0201809
_diffrn_orient_matrix_UB_12      -0.0268190
_diffrn_orient_matrix_UB_13      -0.0549880
_diffrn_orient_matrix_UB_21      0.0265565
_diffrn_orient_matrix_UB_22      -0.0256434
_diffrn_orient_matrix_UB_23      0.0268817
_diffrn_orient_matrix_UB_31      -0.0180146
_diffrn_orient_matrix_UB_32      -0.0077585
_diffrn_orient_matrix_UB_33      0.1012288
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17005
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.530
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       stick
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+7.7327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                2774
_reflns_number_total             3379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc02143e2.cif
_cod_data_source_block           AGM_C001
_cod_original_cell_volume        5882.6(8)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7128516
_shelx_res_checksum              74852