Supramolecular Hybrids Based on Ru(II) Porphyrin and Octahedral Mo(II) Iodide Cluster
Volostnykh, Marina V.; Kirakosyan, Gayane; Sinelshchikova, Anna A.; Loboda, Polina; Dorovatovskii, Pavel; Maxim, Mihailov; Tsivadze, Aslan Yu; Sokolov, Maksim Nailyevich; Gorbunova, Yulia G.; Dalton Transactions  (2023) –; doi:10.1039/D3DT00251A

data_7712634
_publ_section_title
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 Supramolecular Hybrids Based on Ru(II) Porphyrin and Octahedral Mo(II)
 Iodide Cluster
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00251A
_journal_year                    2023
_chemical_formula_moiety         'C35 H24 N4 O2 Ru, 2(C1 H1 Cl3)'
_chemical_formula_sum            'C37 H26 Cl6 N4 O2 Ru'
_chemical_formula_weight         872.39
_chemical_name_common            RuDTolP(CO)H2O
_chemical_name_systematic
'aqua-[5,15-bis(4-methylphenyl)porphyrinato]-carbonyl-ruthenium chloroform solvate'
_chemical_properties_physical    photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-05-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.1080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6281(11)
_cell_length_b                   9.4437(4)
_cell_length_c                   19.2876(9)
_cell_measurement_reflns_used    4620
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23.023
_cell_measurement_theta_min      2.314
_cell_volume                     3595.9(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19912
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.063
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0881 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.8629.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_recrystallization_method 'heptane, CDCl3 '
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0332P)^2^+5.0775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3157
_reflns_number_total             4143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00251a2.cif
_cod_data_source_block           pl43_monocl
_cod_database_code               7712634
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Shared sites
{O2, C18A}
{C18, O2A}
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(C18A)
Uanis(C18) = Uanis(O2A)
3. Others
 Sof(Cl1)=Sof(C19A)=Sof(H19A)=Sof(Cl3)=Sof(Cl4)=1-FVAR(1)
 Sof(Cl02)=Sof(Cl03)=Sof(Cl04)=Sof(C19)=Sof(H19)=FVAR(1)
 Sof(O1A)=Sof(C18A)=Sof(O2A)=0.5*(1-FVAR(3))
 Sof(O2)=Sof(C18)=Sof(O1)=0.5*FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C19A(H19A)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C17(H17), C12(H12), C2(H2), C16(H16), C13(H13), C7(H7)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
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_shelx_res_checksum              68925
_shelx_hkl_checksum              84475
_olex2_submission_special_instructions 'No special instructions were received'