The straightforward synthesis of N-coordinated ruthenium 4-aryl-1,2,3-triazolato complexes by [3 + 2] cycloaddition reactions of a ruthenium azido complex with terminal phenylacetylenes and non-covalent aromatic interactions in structures
Chang, Chao-Wan; Lee, Chi-Rung; Lee, Gene-Hsiang; Lu, Kuang-Lieh; RSC Advances 12 (2022) 24830–24838; doi:10.1039/D2RA04835C

data_7245406
_publ_section_title
;
 The straightforward synthesis of N-coordinated ruthenium
 4-aryl-1,2,3-triazolato complexes by [3 + 2] cycloaddition reactions of a
 ruthenium azido complex with terminal phenylacetylenes and non-covalent
 aromatic interactions in structures
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              24830
_journal_page_last               24838
_journal_paper_doi               10.1039/D2RA04835C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C40 H35 N3 O P2 Ru'
_chemical_formula_weight         736.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-21 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2890(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.1531(12)
_cell_length_b                   9.1339(2)
_cell_length_c                   18.7253(5)
_cell_measurement_reflns_used    17856
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.35
_cell_volume                     6677.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26171
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.290
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         9736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+8.0745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8085
_reflns_number_total             9736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04835c2.cif
_cod_data_source_block           ic19625
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245406
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.954
_shelx_res_checksum              25082