Complexes of High-Valent Rhenium Supported by the PCP Pincer
Kosanovich, Alex J.; Reibenspies, Joseph H.; Ozerov, Oleg V.; Organometallics 35 (2016) 513–; doi:10.1021/acs.organomet.5b00935

data_4088213
_publ_section_title
;
 Complexes of High-Valent Rhenium Supported by the PCP Pincer
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              513
_journal_paper_doi               10.1021/acs.organomet.5b00935
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C27 H49 N2 P2 Re'
_chemical_formula_weight         649.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 94.877(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.349(4)
_cell_length_b                   17.552(8)
_cell_length_c                   19.093(8)
_cell_measurement_temperature    150(2)
_cell_volume                     2788(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.141
_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.491
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+2.6327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4893
_reflns_number_total             6363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00935_si_002.cif
_cod_data_source_block           oz553_ajk277_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088213
_shelxl_version_number           2014-1
_shelx_res_checksum              81187
_shelx_hkl_checksum              43332