High thermal stability of the Ru‒ON (MS1) linkage isomer of the ruthenium nitrosyl complex [RuNO(Py)4F](ClO4)2 with the trans NO‒Ru‒F coordinate
Kostin, Gennadiy A.; Mikhailov, Artem A.; Kuratieva, Natalia V.; Pishchur, Denis P.; Makhinya, Alexander N.; New Journal of Chemistry 42 (2018) 18928–; doi:10.1039/C8NJ04620D

data_7059046
_publ_section_title
;
 High thermal stability of the Ru--ON (MS1) linkage isomer of the
 ruthenium nitrosyl complex [RuNO(Py)4F](ClO4)2 with the trans NO--Ru--F
 coordinate
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18928
_journal_paper_doi               10.1039/C8NJ04620D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C20 H20 F N5 O Ru, 2(Cl O4)'
_chemical_formula_sum            'C20 H20 Cl2 F N5 O9 Ru'
_chemical_formula_weight         665.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_audit_update_record
;
2018-07-24 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                65.968(3)
_cell_angle_beta                 82.841(3)
_cell_angle_gamma                87.442(3)
_cell_formula_units_Z            4
_cell_length_a                   10.4420(10)
_cell_length_b                   16.4514(17)
_cell_length_c                   16.4752(19)
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.40
_cell_volume                     2564.7(5)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.966
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6863
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         10479
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+1.3577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8803
_reflns_number_total             10479
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8nj04620d2.cif
_cod_data_source_block           kru205
_cod_database_code               7059046
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              73681
_shelx_hkl_checksum              86041