Interaction of formaldehyde with a water-tolerant frustrated Lewis pair.
Ghattas, Ghazi; Bizzarri, Claudia; Hölscher, Markus; Langanke, Jens; Gürtler, Christoph; Leitner, Walter; Subhani, Muhammad Afzal; Chemical communications (Cambridge, England) 53 (2017) 3205–3208; doi:10.1039/c6cc08044h

data_7119646
_publ_section_title
;
 Interaction of formaldehyde with a water-tolerant frustrated Lewis pair.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3205
_journal_page_last               3208
_journal_paper_doi               10.1039/c6cc08044h
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C31 H29 B F15 O P'
_chemical_formula_weight         744.32
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-05 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.980(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.866(3)
_cell_length_b                   15.691(4)
_cell_length_c                   15.444(4)
_cell_measurement_temperature    120(2)
_cell_volume                     3094.7(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1346
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22145
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.493
_diffrn_reflns_theta_max         24.493
_diffrn_reflns_theta_min         1.947
_exptl_absorpt_coefficient_mu    0.206
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1512
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.607
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.607
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.1338
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2798
_refine_ls_wR_factor_ref         0.2872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4128
_reflns_number_total             5090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc08044h2.cif
_cod_data_source_block           a15_a69m_a
_cod_depositor_comments
'Adding full bibliography for 7119646--7119648.cif.'
_cod_original_cell_volume        3094.8(12)
_cod_database_code               7119646
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              67958