Remarkable thermal stability of light-induced Ru-ON linkage isomers in mixed salts of a ruthenium amine complex with a <i>trans</i>-ON-Ru-F coordinate.
Mikhailov, Artem A.; Sukhikh, Taisiya S.; Kuratieva, Natalia V.; Pishchur, Denis P.; Kostin, Gennadiy A.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 2864–2871; doi:10.1039/d0dt04323k

data_7706454
_publ_section_title
;
 Remarkable thermal stability of light-induced Ru-ON linkage isomers in
 mixed salts of a ruthenium amine complex with a <i>trans</i>-ON-Ru-F
 coordinate.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2864
_journal_page_last               2871
_journal_paper_doi               10.1039/d0dt04323k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'F H12 N5 O Ru, 1.5(F), 1.5(N O3), (H3 O), 0.5(H2 O)'
_chemical_formula_sum            'F2.5 H16 N6.5 O7 Ru'
_chemical_formula_weight         367.73
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-08 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8917(6)
_cell_length_b                   16.8917(6)
_cell_length_c                   7.7823(5)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.41
_cell_volume                     2220.52(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16232
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.784
_diffrn_reflns_theta_min         2.411
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0688 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.8573.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+29.9232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1510
_reflns_number_total             1550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04323k2.cif
_cod_data_source_block           artma4f3_2_pl
_cod_depositor_comments
'Adding full bibliography for 7706454--7706455.cif.'
_cod_original_cell_volume        2220.5(2)
_cod_original_formula_sum        'F2.50 H16 N6.50 O7 Ru'
_cod_database_code               7706454
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.808
_shelx_estimated_absorpt_t_min   0.624
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2. Shared sites
{O6A, O6B}
3. Uiso/Uaniso restraints and constraints
Uiso(O7B) = Uiso(O7A)
Uiso(O6A) = Uiso(O6B)
4. Others
 Fixed Sof: O6B(0.25) O7B(0.25) O4(0.25) O5(0.25) O6A(0.25) N5(0.25) O7A(0.25)
 Fixed Z: O6B(-0.5) O4(-0.5) O5(-0.5) O6A(-0.5) N5(-0.5)
5.a Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N3(H3A,H3B,H3C)
;
_shelx_res_checksum              44017
_shelx_hkl_checksum              7170
_olex2_submission_special_instructions 'No special instructions were received'