Synthesis of New Terpyridine-like ligands based on Triazolopyridines and Benzotriazoles
Cabrero-Antonino, Maria; Ballesteros-Garrido, Rafael; Chiassai, Leonardo; Escrivá, Emilio; Ramirez de Arellano, Carmen; Ballesteros, Rafael; Abarca, Belén; New J. Chem. 41 (2017) 4918–4922; doi:10.1039/C7NJ00962C

data_7056165
_publ_section_title
;
 Synthesis of New Terpyridine-like ligands based on Triazolopyridines and
 Benzotriazoles
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              4918
_journal_page_last               4922
_journal_paper_doi               10.1039/C7NJ00962C
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C40 H31 F12 N17 P2 Ru'
_chemical_formula_weight         1140.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-03-13 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.208(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4031(3)
_cell_length_b                   25.5461(5)
_cell_length_c                   13.0244(3)
_cell_measurement_reflns_used    11486
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.2900
_cell_measurement_theta_min      3.2230
_cell_volume                     4458.52(17)
_computing_cell_refinement       'CrysAlisPro (Agilent T. 2013)'
_computing_data_collection       'CrysAlisPro (Agilent T. 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent T. 2013)'
_computing_molecular_graphics    'CrystalMaker 9.2.9f1 (1994-2017)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Agilent Technologies, SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            65947
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         32.054
_diffrn_reflns_theta_min         2.834
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Agilent T. 2013)'
_exptl_crystal_colour            yellow-brownish
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       prism
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.634
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         14423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+6.2985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9861
_reflns_number_total             14423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00962c2.cif
_cod_data_source_block           ee250
_cod_database_code               7056165
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              28863