The [1,2,3]Triazolo[1,5-a]pyridine ring: A sensitive sensor for the electronic profile of phosphorus substituents
Ballesteros-Garrido, Rafael; Bonnafoux, Laurence; Leroux, Frédéric R.; Abarca, Belén; Colobert, Françoise; Dalton Transactions  (2009) 5068–5070; doi:10.1039/b906034k

data_7001549
_publ_section_title
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 The [1,2,3]Triazolo[1,5-a]pyridine ring: A sensitive sensor for the
 electronic profile of phosphorus substituents
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5068
_journal_page_last               5070
_journal_paper_doi               10.1039/b906034k
_journal_year                    2009
_chemical_formula_moiety         'C25 H21 N4 P Se'
_chemical_formula_sum            'C25 H21 N4 P Se'
_chemical_formula_weight         487.39
_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                88.075(6)
_cell_angle_beta                 87.392(6)
_cell_angle_gamma                72.639(6)
_cell_formula_units_Z            2
_cell_length_a                   8.6696(8)
_cell_length_b                   11.0202(11)
_cell_length_c                   12.2054(15)
_cell_measurement_reflns_used    13838
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1111.6(2)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  KappaCCD
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.1465
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10682
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_T_max  0.84602
_exptl_absorpt_correction_T_min  0.72416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.0924
_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^)+(0.1130P)^2^+2.7079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2628
_reflns_number_gt                2903
_reflns_number_total             5065
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b906034k.txt
_cod_data_source_block           colo31
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               7001549