Experimental and theoretical studies of the ancillary ligand (E)-2-((3-amino-pyridin-4-ylimino)-methyl)-4,6-di-tert-butylphenol in the rhenium(i) core
Carreño, Alexander; Gacitua, Manuel; Schott, Eduardo; Zarate, Ximena; Manriquez, Juan Manuel; Preite, Marcelo; Ladeira, Sonia; Castel, Annie; Pizarro, Nancy; Vega, Andrés; Chavez, Ivonne; Arratia-Perez, Ramiro; New J. Chem. 39 (2015) 5725–; doi:10.1039/C5NJ00772K

data_7054893
_publ_section_title
;
 Experimental and theoretical studies of the ancillary ligand
 (E)-2-((3-amino-pyridin-4-ylimino)-methyl)-4,6-di-tert-butylphenol in the
 rhenium(i) core
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5725
_journal_paper_doi               10.1039/C5NJ00772K
_journal_volume                  39
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C19 H16 Br N2 O7 Re'
_chemical_formula_sum            'C19 H16 Br N2 O7 Re'
_chemical_formula_weight         650.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_update_record
;
2012-07-18 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                94.561(2)
_cell_angle_beta                 101.729(2)
_cell_angle_gamma                94.970(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4256(2)
_cell_length_b                   12.2609(4)
_cell_length_c                   13.0947(5)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      3.19
_cell_measurement_wavelength     0.71073
_cell_volume                     1001.31(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23473
_diffrn_reflns_theta_full        30.68
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.108
_exptl_absorpt_correction_T_max  0.5632
_exptl_absorpt_correction_T_min  0.2939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.092
_refine_diff_density_min         -2.099
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6129
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+5.2563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                5850
_reflns_number_total             6129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00772k1.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7054893.cif.'
_cod_database_code               7054893