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_1549277
_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            'C38 H37 B Cl4 F15 P'
_chemical_formula_weight         962.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-11-04 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8497(8)
_cell_length_b                   16.0333(6)
_cell_length_c                   23.8954(9)
_cell_measurement_reflns_used    9344
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.5050
_cell_measurement_theta_min      2.4814
_cell_volume                     7988.0(5)
_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    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 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 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            194744
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.91
_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    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.742
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8145
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+13.1298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                6970
_reflns_number_total             8145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01089g2.cif
_cod_data_source_block           erk8194
_cod_depositor_comments
'Adding full bibliography for 1549275--1549277.cif.'
_cod_database_code               1549277
_shelx_res_checksum              1559
_shelx_hkl_checksum              91562