A Ru-porphyrin metal-organic framework with Mn<sup>2+</sup> paddlewheel nodes for the selective oxidation of C(sp<sup>3</sup>)-H bonds.
Xiao, Xiang; Shen, Kesheng; Jing, Xu; Duan, Chunying; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12604–12609; doi:10.1039/d4dt01332h

data_7716538
_publ_section_title
;
 A Ru-porphyrin metal-organic framework with Mn<sup>2+</sup> paddlewheel
 nodes for the selective oxidation of C(sp<sup>3</sup>)-H bonds.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12604
_journal_page_last               12609
_journal_paper_doi               10.1039/d4dt01332h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C49 H30 Cl Mn2 N4 O11 Ru, 8[C3H7NO]'
_chemical_formula_sum            'C73 H86 Cl Mn2 N12 O19 Ru'
_chemical_formula_weight         1681.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-06-10
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.800(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.951(3)
_cell_length_b                   23.683(5)
_cell_length_c                   19.487(5)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.25
_cell_volume                     4495(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65738
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.261
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1087 before and 0.0861 after correction.
The Ratio of minimum to maximum transmission is 0.8985.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             1742
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.802
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0795P)^2^+13.9648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3184
_reflns_number_total             4066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01332h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7716538.cif.'
_cod_database_code               7716538
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.919
_shelx_estimated_absorpt_t_min   0.900
_olex2_refinement_description
;
1. Shared sites
{C11, O2}
2. Uiso/Uaniso restraints and constraints
O5 \\sim Cl1: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.002 within 2A
Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl1) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11) = Uanis(O2)
3. Others
 Fixed Sof: O5(0.25) H5A(0.25) H5B(0.25) C11(0.25) O6(0.25) O2(0.25) H2A(0.5)
 H2B(0.5) Cl1(0.25)
4.a Riding coordinates:
 O5(H5A,H5B)
4.b Rotating group:
 O2(H2A,H2B)
4.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C14(H14), C9(H9), C8(H8), C15(H15), C17(H17), C4(H4), C3(H3)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 647 electrons were 
found in a volume of 2808\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
8[C3H7NO] per formula unit 
which account for 640 electrons 
per unit cell.
;
_shelx_res_checksum              51576
_shelx_hkl_checksum              68474
_shelx_fab_checksum              767
_olex2_submission_special_instructions 'No special instructions were received'