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_7061601
_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), 1.5(C2 H3 N)'
_chemical_formula_sum            'C23 H24.5 F13 N6.5 O P2 Ru'
_chemical_formula_weight         818.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 99.0464(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7752(13)
_cell_length_b                   15.3676(9)
_cell_length_c                   19.9513(9)
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      2.39
_cell_volume                     6290.5(6)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61086
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.427
_diffrn_reflns_theta_max         24.427
_diffrn_reflns_theta_min         1.681
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1438 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.8650.
The \l/2 correction factor is Not present.
;
_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    1.727
_exptl_crystal_description       needle
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         10293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0648P)^2^+23.7572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7126
_reflns_number_total             10293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01388f2.cif
_cod_data_source_block           art_m_p4_f_pf6_ch3cn
_cod_depositor_comments
;
Adding full bibliography for 7061601--7061602.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C46 H49 F26 N13 O2 P4 Ru2'
_cod_original_formula_weight         1636.00
_cod_original_formula_moiety         '2(C20 H20 F N5 O Ru), 4(F6 P), 3(C2 H3 N)'
_cod_original_formula_units_Z            4
_cod_database_code               7061601
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C21(H21), C31(H31), C41(H41), C51(H51), C161(H161), C171(H171),
 C181(H181), C191(H191), C201(H201), C111(H111), C121(H121), C131(H131),
 C141(H141), C151(H151), C61(H61), C71(H71), C81(H81), C91(H91), C101(H101),
 C162(H162), C172(H172), C182(H182), C192(H192), C202(H202), C112(H112),
 C122(H122), C132(H132), C142(H142), C152(H152), C62(H62), C72(H72), C82(H82),
 C92(H92), C102(H102), C12(H12), C22(H22), C32(H32), C42(H42), C52(H52)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              7618
_olex2_submission_special_instructions 'No special instructions were received'