N-H cleavage as a route to new pincer complexes of high-valent rhenium.
Kosanovich, Alex J.; Shih, Wei-Chun; Ramírez-Contreras, Rodrigo; Ozerov, Oleg V.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18532–18540; doi:10.1039/c6dt03640f

data_7040929
_publ_section_title
;
 N-H cleavage as a route to new pincer complexes of high-valent rhenium.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18532
_journal_page_last               18540
_journal_paper_doi               10.1039/c6dt03640f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C30 H39 Cl N2 O P Re'
_chemical_formula_weight         696.25
_chemical_name_systematic        (PNN)ReOCl
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-16 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.021(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   20.429(4)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      54.751
_cell_measurement_theta_min      4.401
_cell_volume                     5728(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31559
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.376
_diffrn_reflns_theta_min         2.464
_exptl_absorpt_coefficient_mu    4.418
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.2925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/pentane'
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.620
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.492
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+49.4775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5902
_reflns_number_total             6465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03640f2.cif
_cod_data_source_block           4-Cl
_cod_depositor_comments
'Adding full bibliography for 7040927--7040930.cif.'
_cod_database_code               7040929
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.109
_shelx_estimated_absorpt_t_max   0.666
_shelx_res_checksum              53189