"Inverse" Frustrated Lewis Pairs‒Activation of Dihydrogen with Organosuperbases and Moderate to Weak Lewis Acids.
Mummadi, Suresh; Unruh, Daniel K.; Zhao, Jiyang; Li, Shuhua; Krempner, Clemens; Journal of the American Chemical Society 138 (2016) 3286–3289; doi:10.1021/jacs.5b13545

data_4130073
_publ_section_title
;
 &quot;Inverse&quot; Frustrated Lewis Pairs--Activation of Dihydrogen with
 Organosuperbases and Moderate to Weak Lewis Acids.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3286
_journal_page_last               3289
_journal_paper_doi               10.1021/jacs.5b13545
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C16 H34 N4 P, C18 H24 B, C3 D3'
_chemical_formula_sum            'C37 H58 B D3 N4 P'
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_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-09T13:44:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.964(8)
_cell_angle_beta                 92.065(7)
_cell_angle_gamma                108.926(6)
_cell_formula_units_Z            2
_cell_length_a                   9.063(6)
_cell_length_b                   12.103(8)
_cell_length_c                   18.177(11)
_cell_measurement_reflns_used    3992
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
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_computing_cell_refinement
;
'CrystalClear-SM Expert 2.0 r14 (Rigaku, 2011)'
;
_computing_data_collection
;
'CrystalClear-SM Expert 2.0 r14 (Rigaku, 2011)'
;
_computing_data_reduction
;
'CrystalClear-SM Expert 2.0 r14 (Rigaku, 2011)'
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'SCXMini: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'Rigaku Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.003484
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_diffrn_orient_matrix_UB_21      -0.081082
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_diffrn_orient_matrix_UB_23      -0.005287
_diffrn_orient_matrix_UB_31      -0.028477
_diffrn_orient_matrix_UB_32      -0.023701
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_diffrn_radiation_monochromator  'Graphite Monochromator'
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19152
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_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.152
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_description       Prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.33
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8383
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.4072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.165
_reflns_number_gt                5993
_reflns_number_total             8383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b13545_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1833(2)
_cod_database_code               4130073
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2014-3
_shelx_res_checksum              97135
_shelx_hkl_checksum              25925
_shelx_fab_checksum              79908