Solid state frustrated Lewis pair chemistry.
Wang, Long; Kehr, Gerald; Daniliuc, Constantin G.; Brinkkötter, Melanie; Wiegand, Thomas; Wübker, Anna-Lena; Eckert, Hellmut; Liu, Lei; Brandenburg, Jan Gerit; Grimme, Stefan; Erker, Gerhard; Chemical science 9 (2018) 4859–4865; doi:10.1039/c8sc01089g

data_1549275
_publ_section_title
;
 Solid state frustrated Lewis pair chemistry.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              4859
_journal_page_last               4865
_journal_paper_doi               10.1039/c8sc01089g
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C36 H35 B F15 P'
_chemical_formula_weight         794.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2016-11-04 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.318(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.898(3)
_cell_length_b                   11.2532(9)
_cell_length_c                   21.7565(19)
_cell_measurement_reflns_used    4821
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      65.9265
_cell_measurement_theta_min      4.2138
_cell_volume                     6823.8(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 v.2014.1--1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL--2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'KappaCCD APEXII'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1569
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39592
_diffrn_reflns_theta_full        65.07
_diffrn_reflns_theta_max         65.07
_diffrn_reflns_theta_min         4.21
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.1155
_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^)+(0.1592P)^2^+65.6657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2947
_refine_ls_wR_factor_ref         0.3337
_reflns_number_gt                3530
_reflns_number_total             5803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01089g2.cif
_cod_data_source_block           erk8280
_cod_depositor_comments
'Adding full bibliography for 1549275--1549277.cif.'
_cod_original_cell_volume        6823.8(10)
_cod_database_code               1549275
_shelx_res_checksum              93595
_shelx_hkl_checksum              18716