The impact of counterion on the metastable state properties of nitrosyl ruthenium complexes
Mikhailov, Artem A.; Komarov, Vladislav Yu.; Sukhikh, Aleksandr S.; Pishchur, Denis P.; Schaniel, Dominik; Kostin, Gennadiy A.; New Journal of Chemistry 44 (2020) 18014–18024; doi:10.1039/D0NJ04436A

data_7060004
_publ_section_title
;
 The impact of counterion on the metastable state properties of nitrosyl
 ruthenium complexes
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18014
_journal_page_last               18024
_journal_paper_doi               10.1039/D0NJ04436A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'F H12 N5 O Ru, 2(Cl O4)'
_chemical_formula_sum            'Cl2 F H12 N5 O9 Ru'
_chemical_formula_weight         417.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-15 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                70.720(2)
_cell_angle_beta                 86.091(2)
_cell_angle_gamma                88.040(2)
_cell_formula_units_Z            4
_cell_length_a                   8.0038(5)
_cell_length_b                   11.8995(5)
_cell_length_c                   13.8054(8)
_cell_measurement_reflns_used    7792
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      3.07
_cell_volume                     1238.12(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_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_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24099
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.157
_diffrn_reflns_theta_min         1.968
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.746542
_exptl_absorpt_correction_T_min  0.603565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 46278 reflections, Rint = 0.0373
 (30050 with I > 3sig(I), Rint = 0.0334)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_description       irregular
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.812
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         24099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0530P)^2^+0.1449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18249
_reflns_number_total             24099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04436a2.cif
_cod_data_source_block           mo_ccu_art_m_a4_f_clo4_3_m4_0m
_cod_depositor_comments
'Adding full bibliography for 7060003--7060004.cif.'
_cod_original_formula_sum        'Cl2 H12 F N5 O9 Ru'
_cod_database_code               7060004
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.844
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5840(6)
 0.4160(6)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
3.a Idealised Me refined as rotating group:
 N7(H7A,H7B,H7C), N8(H8A,H8B,H8C), N1(H1A,H1B,H1C), N6(H6A,H6B,H6C), N4(H4A,
 H4B,H4C), N3(H3A,H3B,H3C), N2(H2A,H2B,H2C), N9(H9A,H9B,H9C)
;
_shelx_res_checksum              73194
_olex2_submission_special_instructions 'No special instructions were received'