The unsuspected influence of the pyridyl-triazole ligand isomerism upon the electronic properties of tricarbonyl rhenium complexes: an experimental and theoretical insight.
Wang, Jinhui; Delavaux-Nicot, Béatrice; Wolff, Mariusz; Mallet-Ladeira, Sonia; Métivier, Rémi; Benoist, Eric; Fery-Forgues, Suzanne; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8087–8099; doi:10.1039/c8dt01120f

data_7046578
_publ_section_title
;
 The unsuspected influence of the pyridyl-triazole ligand isomerism upon
 the electronic properties of tricarbonyl rhenium complexes: an
 experimental and theoretical insight.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8087
_journal_page_last               8099
_journal_paper_doi               10.1039/c8dt01120f
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C23 H13 Cl N5 O4 Re, C3 H6 O '
_chemical_formula_sum            'C26 H19 Cl N5 O5 Re'
_chemical_formula_weight         703.12
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-06-13 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.552(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6979(5)
_cell_length_b                   19.6258(13)
_cell_length_c                   19.4187(13)
_cell_measurement_reflns_used    5227
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      3.21
_cell_measurement_wavelength     0.71073
_cell_volume                     2551.7(3)
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_collection       APEX2
_computing_data_reduction        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, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0731
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28067
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.914
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.83
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0259P)^2^+1.0384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                3326
_reflns_number_total             4484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt01120f2.cif
_cod_data_source_block           ReL2
_cod_depositor_comments
'Adding full bibliography for 7046577--7046578.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7046578