Steric influence of salicylaldehyde-based Schiff base ligands on the formation of trans-[Re(PR<sub>3</sub>)<sub>2</sub>(Schiff base)]<sup>+</sup> complexes.
Baumeister, Jakob E.; Mitchell, Andrew W.; Kelley, Steven P.; Barnes, Charles L.; Jurisson, Silvia S.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12943–12955; doi:10.1039/c9dt02630d

data_7700771
_publ_section_title
;
 Steric influence of salicylaldehyde-based Schiff base ligands on the
 formation of trans-[Re(PR<sub>3</sub>)<sub>2</sub>(Schiff
 base)]<sup>+</sup> complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12943
_journal_page_last               12955
_journal_paper_doi               10.1039/c9dt02630d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C28 H33 N2 O3 P1 Re, P F6'
_chemical_formula_sum            'C28 H33 F6 N2 O3 P2 Re'
_chemical_formula_weight         807.70
_chemical_name_common            'cis-[ReO(PEtPh2) (sal2ibn)][PF6]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-16 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                65.5840(10)
_cell_angle_beta                 70.2510(10)
_cell_angle_gamma                83.0920(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7455(9)
_cell_length_b                   12.2922(11)
_cell_length_c                   13.3527(12)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     1511.1(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48825
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         2.413
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    4.197
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       Prism
_exptl_crystal_F_000             796
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/Water'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0174P)^2^+1.0634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6987
_reflns_number_total             7552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02630d2.cif
_cod_data_source_block           JEB285
_cod_depositor_comments
'Adding full bibliography for 7700769--7700776.cif.'
_cod_database_code               7700771
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.730
_shelx_res_checksum              63470