N-Heterocyclic Donor- and Acceptor-Type Ligands Based on 2-(1H-[1,2,3]Triazol-4-yl)pyridines and Their Ruthenium(II) Complexes
Bobby Happ; Daniel Escudero; Martin D. Hager; Christian Friebe; Andreas Winter; Helmar Görls; Esra Altuntaş; Leticia González; Ulrich S. Schubert; Journal of Organic Chemistry 75 (2010) 4025–4038; doi:10.1021/jo100286r

data_4025488
_publ_contact_author
;
        Ulrich S. Schubert
        Institut f\"ur Organische Chemie und Makromolekulare Chemie
        Universit\"at Jena
        Humboldtstr. 10
        07743 Jena
        Germany
;
_publ_contact_author_email       'u.s.schubert@tue.nl '
_publ_contact_author_fax         '03641 9-48600 '
_publ_contact_author_phone       '03641 9-48230 '
_publ_section_title
;
 N-Heterocyclic Donor- and Acceptor-Type Ligands Based on
 2-(1H-[1,2,3]Triazol-4-yl)pyridines and Their Ruthenium(II) Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4025
_journal_page_last               4038
_journal_paper_doi               10.1021/jo100286r
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety
'C45 H37 N9 O2 Ru, C4 H10 O, F12 P2, 3(C2 H3 N),'
_chemical_formula_sum            'C55 H56 F12 N12 O3 P2 Ru'
_chemical_formula_weight         1324.13
_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
_audit_update_record
;
2009-11-24 # Formatted by publCIF
;
_cell_angle_alpha                98.308(2)
_cell_angle_beta                 92.409(2)
_cell_angle_gamma                98.660(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7601(6)
_cell_length_b                   14.4788(5)
_cell_length_c                   16.2700(7)
_cell_measurement_reflns_used    21735
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.22
_cell_volume                     3164.1(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.1796
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21735
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            bourdeuex-red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.210
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         14365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2681
_reflns_number_gt                7718
_reflns_number_total             14365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100286r_si_002.cif
_cod_data_source_block           FO4000
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'NONE' changed to 'none'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_database_code               4025488