Novel bimetallic MOF derived N-doped carbon supported Ru nanoparticles for efficient reduction of nitro aromatic compounds and rhodamine B
Liu, Weixing; Duan, Wei; Zhang, Qiang; Gong, Xianjin; Tian, Jinlei; New Journal of Chemistry 46 (2022) 17004–17015; doi:10.1039/D2NJ03197C

data_7061761
_publ_section_title
;
 Novel bimetallic MOF derived N-doped carbon supported Ru nanoparticles
 for efficient reduction of nitro aromatic compounds and rhodamine B
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17004
_journal_page_last               17015
_journal_paper_doi               10.1039/D2NJ03197C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C45 H28 N6 O6 Ru Zn'
_chemical_formula_sum            'C48 H35 N7 O7 Ru Zn'
_chemical_formula_weight         988.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-09-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-06-10 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.589(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0019(6)
_cell_length_b                   16.1026(11)
_cell_length_c                   17.2680(8)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      24.3540
_cell_measurement_theta_min      3.6170
_cell_volume                     4661.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -51.00  48.00   1.00   30.00    --   -9.30  77.00 120.00   99
  2  \w    -55.00  80.00   1.00   30.00    --   -9.30  38.00-120.00  135
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0032141000
_diffrn_orient_matrix_UB_12      0.0426251000
_diffrn_orient_matrix_UB_13      -0.0095569000
_diffrn_orient_matrix_UB_21      0.0088809000
_diffrn_orient_matrix_UB_22      -0.0112589000
_diffrn_orient_matrix_UB_23      -0.0372952000
_diffrn_orient_matrix_UB_31      -0.0411964000
_diffrn_orient_matrix_UB_32      0.0007628000
_diffrn_orient_matrix_UB_33      -0.0159225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28825
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.969
_diffrn_reflns_theta_min         3.483
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         11174
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+13.7667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6703
_reflns_number_total             11174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03197c2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7061761.cif.'
_cod_database_code               7061761
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.885
_reflns_odcompleteness_completeness 98.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00Z) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00X(H00X), C00Y(H00Y), C013(H013), C014(H014),
 C016(H016), C017(H017), C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K), C01M(H01M),
 C01N(H01N), C01P(H01P), C01S(H01S), C01U(H01U)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              45379
_shelx_fab_checksum              5446
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.136
_oxdiff_exptl_absorpt_empirical_full_min 0.859