Cationic rhenium(iii) complexes: synthesis, characterization, and reactivity for hydrosilylation of aldehydes.
Pérez, Damaris E; Smeltz, Jessica L.; Sommer, Roger D.; Boyle, Paul D.; Ison, Elon A.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4609–4616; doi:10.1039/c7dt00271h

data_7042386
_publ_section_title
;
 Cationic rhenium(iii) complexes: synthesis, characterization, and
 reactivity for hydrosilylation of aldehydes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4609
_journal_page_last               4616
_journal_paper_doi               10.1039/c7dt00271h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C28 H39 N5 O Re, B F4, 0.5(C2 H3 N)'
_chemical_formula_sum            'C29 H40.5 B F4 N5.5 O Re'
_chemical_formula_weight         755.18
_chemical_name_common            DEP-03-529-1b
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-01-22 deposited with the CCDC.
2017-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.1230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3852(5)
_cell_length_b                   14.7691(3)
_cell_length_c                   19.6678(5)
_cell_measurement_reflns_used    1239
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      31.0202
_cell_measurement_theta_min      2.0938
_cell_volume                     6305.8(3)
_computing_cell_refinement       'APEX3 v2015.5-2 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96744
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.85
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.909
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         19226
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;

w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+2.3269P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                15346
_reflns_number_total             19226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00271h2.cif
_cod_data_source_block           rds502
_cod_depositor_comments
'Adding full bibliography for 7042384--7042386.cif.'
_cod_original_formula_sum        'C29 H40.50 B F4 N5.50 O Re'
_cod_database_code               7042386
_shelx_res_checksum              27845