Synthesis of an oxygen-linked germinal frustrated Lewis pair and its application in small molecule activation
Wang, Yiheng; Li, Zhen Hua; Wang, Huadong; RSC Advances 8 (2018) 26271–; doi:10.1039/C8RA05108A

data_7231222
_publ_section_title
;
 Synthesis of an oxygen-linked germinal frustrated Lewis pair and its
 application in small molecule activation
;
_journal_issue                   46
_journal_name_full               'RSC Advances'
_journal_page_first              26271
_journal_paper_doi               10.1039/C8RA05108A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C76 H56 B2 F20 O2 P2'
_chemical_formula_weight         1464.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-17 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                82.719(2)
_cell_angle_beta                 79.714(2)
_cell_angle_gamma                89.784(2)
_cell_formula_units_Z            2
_cell_length_a                   13.951(2)
_cell_length_b                   15.282(2)
_cell_length_c                   16.319(2)
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.41
_cell_volume                     3395.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20210
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_correction_T_min  0.9286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         11857
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2396
_reflns_number_gt                6567
_reflns_number_total             11857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra05108a2.cif
_cod_data_source_block           mo_61115c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3395.2(8)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7231222