The influence of the trans-ligand to NO on the thermal stability of the photoinduced side-bond coordinated linkage isomer
Mikhailov, Artem A.; Kostin, Gennadiy A.; Schaniel, Dominik; New Journal of Chemistry 46 (2022) 12641–12650; doi:10.1039/D2NJ01388F

data_7061602
_publ_section_title
;
 The influence of the trans-ligand to NO on the thermal stability of the
 photoinduced side-bond coordinated linkage isomer
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12641
_journal_page_last               12650
_journal_paper_doi               10.1039/D2NJ01388F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C20 H20 F N5 O Ru, 2(F6 P), 0.333(H2 O)'
_chemical_formula_sum            'C20 H20.67 F13 N5 O1.33 P2 Ru'
_chemical_formula_weight         762.42
_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   mixed
_audit_creation_date             2022-05-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-05-18 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                66.7760(10)
_cell_angle_beta                 79.868(2)
_cell_angle_gamma                84.6740(10)
_cell_formula_units_Z            6
_cell_length_a                   13.9264(5)
_cell_length_b                   16.9480(7)
_cell_length_c                   19.8185(8)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.42
_cell_volume                     4230.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63937
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         1.954
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_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    1.796
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1184
_refine_ls_number_reflns         19420
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0813
_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^)+33.4624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15517
_reflns_number_total             19420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01388f2.cif
_cod_data_source_block           am_p4f_pf6
_cod_depositor_comments
'Adding full bibliography for 7061601--7061602.cif.'
_cod_database_code               7061602
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.916
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Ru3-N43 \\sim Ru3A-N43
 with sigma of 0.02
 N33-N13 \\sim N33-N13A
 with sigma of 0.04
 Ru3-N33 \\sim Ru3A-N33
 with sigma of 0.02
 N53-N13 \\sim N53-N13A
 with sigma of 0.04
 Ru3-N23 \\sim Ru3A-N23
 with sigma of 0.02
 N43-N13 \\sim N43-N13A
 with sigma of 0.04
 Ru3-N53 \\sim Ru3A-N53
 with sigma of 0.02
 N23-N13 \\sim N23-N13A
 with sigma of 0.04
 Ru3-F13 \\sim Ru3A-F13A
 with sigma of 0.02
 Ru3-N13 \\sim Ru3A-N13A
 with sigma of 0.02
 N43-F13 \\sim N43-F13A
 with sigma of 0.04
 N33-F13 \\sim N33-F13A
 with sigma of 0.04
 N23-F13 \\sim N23-F13A
 with sigma of 0.04
 N53-F13 \\sim N53-F13A
 with sigma of 0.04
 N13-O13 \\sim N13A-O13A
 with sigma of 0.02
 F13-N13 \\sim F13A-N13A
 with sigma of 0.04
 Ru3-O13 \\sim Ru3A-O13A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(N13A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(F13A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F13A)=Sof(Ru3A)=Sof(N13A)=Sof(O13A)=1-FVAR(1)
 Sof(Ru3)=Sof(F13)=Sof(N13)=Sof(O13)=FVAR(1)
5.a Free rotating group:
 O1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C162(H162), C62(H62), C143(H143), C153(H153), C133(H133), C202(H202),
 C12(H12), C61(H61), C63(H63), C43(H43), C91(H91), C113(H113), C103(H103),
 C21(H21), C33(H33), C23(H23), C93(H93), C53(H53), C172(H172), C182(H182),
 C13(H13), C11(H11), C71(H71), C161(H161), C22(H22), C192(H192), C112(H112),
 C52(H52), C183(H183), C32(H32), C203(H203), C83(H83), C191(H191), C72(H72),
 C51(H51), C123(H123), C73(H73), C101(H101), C31(H31), C201(H201), C171(H171),
 C42(H42), C152(H152), C81(H81), C193(H193), C82(H82), C181(H181), C151(H151),
 C163(H163), C111(H111), C122(H122), C102(H102), C121(H121), C41(H41),
 C173(H173), C132(H132), C92(H92), C142(H142), C141(H141), C131(H131)
;
_shelx_res_checksum              81543
_olex2_submission_special_instructions 'No special instructions were received'