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_7119648
_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 Al F15 O P'
_chemical_formula_weight         760.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                105.489(3)
_cell_angle_beta                 92.093(3)
_cell_angle_gamma                104.513(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5107(18)
_cell_length_b                   11.529(2)
_cell_length_c                   15.630(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1589.0(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22799
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.574
_diffrn_reflns_theta_min         1.360
_exptl_absorpt_coefficient_mu    0.190
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0508
_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          0.1412
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5530
_reflns_number_total             8091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc08044h2.cif
_cod_data_source_block           n16_a43_a
_cod_depositor_comments
;
Adding full bibliography for 7119646--7119648.cif.

2018-03-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C49 H29 Al2 F30 O P'
_cod_original_formula_weight         1288.65
_cod_original_formula_units_Z            1
_cod_database_code               7119648
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              38074