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_7128517
_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 H18 B O P'
_chemical_formula_sum            'C18 H18 B O P'
_chemical_formula_weight         292.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 107.600(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.645(3)
_cell_length_b                   9.6032(15)
_cell_length_c                   18.583(3)
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5604
_cell_measurement_theta_min      2.5173
_cell_measurement_wavelength     0.710730
_cell_volume                     3171.6(9)
_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 2018_2 (Sheldrick, 2018)'
_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 0.990
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0137959
_diffrn_orient_matrix_UB_12      0.0273364
_diffrn_orient_matrix_UB_13      -0.0542227
_diffrn_orient_matrix_UB_21      -0.0525124
_diffrn_orient_matrix_UB_22      0.0217262
_diffrn_orient_matrix_UB_23      0.0003812
_diffrn_orient_matrix_UB_31      0.0154739
_diffrn_orient_matrix_UB_32      0.0981025
_diffrn_orient_matrix_UB_33      0.0150248
_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  0.0805
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56593
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.627
_diffrn_reflns_theta_min         2.238
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.868
_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    1.224
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7316
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.1179
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+14.9977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2800
_refine_ls_wR_factor_ref         0.3000
_reflns_number_gt                5545
_reflns_number_total             7316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc02143e2.cif
_cod_data_source_block           AGM_C002
_cod_original_cell_volume        3171.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128517
_shelx_res_checksum              92617