#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:43:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179933 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/28/7022812.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7022812
loop_
_publ_author_name
'Wolff, Mariusz'
'Munoz, Luc'
'François, Alison'
'Carrayon, Chantal'
'Seridi, Achour'
'Saffon, Nathalie'
'Picard, Claude'
'Machura, Barbara'
'Benoist, Eric'
_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_sum            'C13 H9 N5 O2'
_chemical_formula_weight         267.25
_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                97.978(11)
_cell_angle_beta                 91.056(10)
_cell_angle_gamma                100.223(12)
_cell_formula_units_Z            2
_cell_length_a                   6.4645(12)
_cell_length_b                   6.6032(14)
_cell_length_c                   14.076(3)
_cell_measurement_reflns_used    1573
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.93
_cell_volume                     585.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7404
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         5.40
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_correction_T_min  0.9807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0443
_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/[σ²(Fo²)+(0.0599P)²+0.0198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                1552
_reflns_number_total             2178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33071k.txt
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022812
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O4 O 0.8337(2) 0.7404(2) 0.16503(10) 0.0415(4) Uani 1 1 d .
O5 O 0.5427(2) 0.7276(3) 0.08364(10) 0.0504(5) Uani 1 1 d .
N1 N 0.2610(2) 0.7701(3) 0.79848(11) 0.0351(4) Uani 1 1 d .
N2 N -0.0735(2) 0.7362(2) 0.58255(11) 0.0305(4) Uani 1 1 d .
N3 N -0.0089(2) 0.7425(2) 0.49538(11) 0.0298(4) Uani 1 1 d .
N4 N 0.2042(2) 0.7630(2) 0.50042(10) 0.0243(4) Uani 1 1 d .
N5 N 0.6437(3) 0.7375(2) 0.15938(11) 0.0327(4) Uani 1 1 d .
C4 C 0.2498(4) 0.7693(3) 0.89287(14) 0.0413(6) Uani 1 1 d .
H4A H 0.3778 0.7864 0.9298 0.050 Uiso 1 1 calc R
C5 C 0.0643(4) 0.7454(3) 0.94043(15) 0.0439(6) Uani 1 1 d .
H5 H 0.0649 0.7444 1.0079 0.053 Uiso 1 1 calc R
C6 C -0.1207(4) 0.7231(3) 0.88784(16) 0.0449(6) Uani 1 1 d .
H6 H -0.2511 0.7062 0.9184 0.054 Uiso 1 1 calc R
C7 C -0.1160(3) 0.7256(3) 0.78990(14) 0.0365(5) Uani 1 1 d .
H7 H -0.2425 0.7114 0.7522 0.044 Uiso 1 1 calc R
C8 C 0.0778(3) 0.7492(3) 0.74800(13) 0.0268(5) Uani 1 1 d .
C9 C 0.0971(3) 0.7519(3) 0.64399(13) 0.0257(4) Uani 1 1 d .
C10 C 0.2733(3) 0.7689(3) 0.59238(13) 0.0262(4) Uani 1 1 d .
H10 H 0.4146 0.7821 0.6157 0.031 Uiso 1 1 calc R
C11 C 0.3180(3) 0.7617(3) 0.41442(13) 0.0243(4) Uani 1 1 d .
C12 C 0.5144(3) 0.7050(3) 0.41327(13) 0.0279(5) Uani 1 1 d .
H12 H 0.5747 0.6711 0.4697 0.033 Uiso 1 1 calc R
C13 C 0.6215(3) 0.6983(3) 0.32959(13) 0.0285(5) Uani 1 1 d .
H13 H 0.7568 0.6610 0.3277 0.034 Uiso 1 1 calc R
C14 C 0.5290(3) 0.7465(3) 0.24836(12) 0.0260(4) Uani 1 1 d .
C15 C 0.3344(3) 0.8049(3) 0.24881(13) 0.0293(5) Uani 1 1 d .
H15 H 0.2743 0.8378 0.1921 0.035 Uiso 1 1 calc R
C16 C 0.2287(3) 0.8149(3) 0.33301(13) 0.0284(5) Uani 1 1 d .
H16 H 0.0959 0.8577 0.3353 0.034 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C4 N1 C8 116.77(17)
N3 N2 C9 108.98(15)
N2 N3 N4 107.23(14)
C10 N4 N3 110.15(15)
C10 N4 C11 129.96(15)
N3 N4 C11 119.74(14)
O4 N5 O5 124.06(16)
O4 N5 C14 118.26(15)
O5 N5 C14 117.68(16)
N1 C4 C5 124.2(2)
C6 C5 C4 118.20(19)
C5 C6 C7 119.5(2)
C6 C7 C8 118.4(2)
N1 C8 C7 122.94(17)
N1 C8 C9 115.09(16)
C7 C8 C9 121.97(17)
C10 C9 N2 108.50(16)
C10 C9 C8 128.92(17)
N2 C9 C8 122.58(16)
N4 C10 C9 105.14(16)
C12 C11 C16 121.13(17)
C12 C11 N4 119.46(16)
C16 C11 N4 119.41(16)
C13 C12 C11 119.43(17)
C12 C13 C14 118.97(18)
C15 C14 C13 122.15(17)
C15 C14 N5 119.27(16)
C13 C14 N5 118.58(17)
C16 C15 C14 118.85(17)
C15 C16 C11 119.45(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O4 N5 1.226(2)
O5 N5 1.228(2)
N1 C4 1.333(3)
N1 C8 1.345(2)
N2 N3 1.307(2)
N2 C9 1.369(2)
N3 N4 1.360(2)
N4 C10 1.355(2)
N4 C11 1.428(2)
N5 C14 1.467(2)
C4 C5 1.379(3)
C5 C6 1.369(3)
C6 C7 1.382(3)
C7 C8 1.388(3)
C8 C9 1.474(2)
C9 C10 1.359(3)
C11 C12 1.386(3)
C11 C16 1.389(3)
C12 C13 1.376(3)
C13 C14 1.382(2)
C14 C15 1.380(3)
C15 C16 1.378(3)
