Interrogating the steric outcome during H<sub>2</sub> heterolysis: in-plane steric effects in the regioselective protonation of the PN<sup>3</sup>P-pincer ligand.
Yao, Changguang; Zhang, Tonghuan; Zhou, Chunhui; Huang, Kuo-Wei; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12817–12821; doi:10.1039/c9dt03003d

data_7700731
_publ_section_title
;
 Interrogating the steric outcome during H<sub>2</sub> heterolysis:
 in-plane steric effects in the regioselective protonation of the
 PN<sup>3</sup>P-pincer ligand.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12817
_journal_page_last               12821
_journal_paper_doi               10.1039/c9dt03003d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C28 H52 F3 N3 Ni O3 P2 S'
_chemical_formula_weight         688.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2019-01-19 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                97.043(11)
_cell_angle_beta                 90.899(11)
_cell_angle_gamma                91.220(11)
_cell_formula_units_Z            4
_cell_length_a                   8.583(3)
_cell_length_b                   17.582(6)
_cell_length_c                   23.182(8)
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.09
_cell_measurement_theta_min      2.39
_cell_volume                     3471(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            195952
_diffrn_reflns_theta_full        36.41
_diffrn_reflns_theta_max         36.41
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.8946
_exptl_absorpt_correction_T_min  0.8630
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         33672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+1.0999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                26975
_reflns_number_total             33672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03003d2.cif
_cod_data_source_block           ycg-51
_cod_depositor_comments
'Adding full bibliography for 7700730--7700736.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7700731