Tricarbonylrhenium complexes from 2-pyridyl-1,2,3-triazole ligands bearing a 4-substituted phenyl arm: a combined experimental and theoretical study.
Wolff, Mariusz; Munoz, Luc; François, Alison; Carrayon, Chantal; Seridi, Achour; Saffon, Nathalie; Picard, Claude; Machura, Barbara; Benoist, Eric; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7019–7031; doi:10.1039/c3dt33071k

data_7022814
_publ_section_title
;
 Tricarbonylrhenium complexes from 2-pyridyl-1,2,3-triazole ligands
 bearing a 4-substituted phenyl arm: a combined experimental and
 theoretical study.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7019
_journal_page_last               7031
_journal_paper_doi               10.1039/c3dt33071k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C16 H9 Cl2 N4 O3 Re, C H4 O'
_chemical_formula_sum            'C17 H13 Cl2 N4 O4 Re'
_chemical_formula_weight         594.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                64.434(5)
_cell_angle_beta                 88.975(3)
_cell_angle_gamma                85.241(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2075(4)
_cell_length_b                   10.3218(5)
_cell_length_c                   10.5372(4)
_cell_measurement_reflns_used    4653
_cell_measurement_temperature    295.0(2)
_cell_measurement_theta_max      29.2300
_cell_measurement_theta_min      3.6644
_cell_volume                     997.85(8)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
;XP in SHELXTL/PC (Sheldrick, 1990b)
ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material
;SHELXL-97 (Sheldrick, 1997) and
PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7528
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    6.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63679
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrysAlis RED, (2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0078P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                2985
_reflns_number_total             3518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33071k.txt
_cod_data_source_block           3b
_cod_original_cell_volume        997.85(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022814