Porous Co-MOF for cyanosilylation reaction and protective effect in child bronchial pneumonia by reducing the inflammatory response and IL-12 production in immune cells
Yu, Hongjun; Li, Heng; Zhang, Qiang; Shao, Yue; Wang, Yong-Ji; Inorganica Chimica Acta 503 (2020) 119426–; doi:10.1016/j.ica.2020.119426

data_1565354
_publ_section_title
;
 Porous Co-MOF for cyanosilylation reaction and protective effect in child
 bronchial pneumonia by reducing the inflammatory response and IL-12
 production in immune cells
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119426
_journal_paper_doi               10.1016/j.ica.2020.119426
_journal_volume                  503
_journal_year                    2020
_chemical_formula_moiety         'C29 H20 Co2 O11'
_chemical_formula_sum            'C29 H20 Co2 O11'
_chemical_formula_weight         662.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 94.962(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9638(6)
_cell_length_b                   17.024(5)
_cell_length_c                   18.5358(6)
_cell_measurement_reflns_used    3312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3144
_cell_measurement_theta_min      2.8742
_cell_volume                     3132.3(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
  1 omega   -8.00   17.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642   77.0000  -90.0000 25

  2 omega   21.00   87.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642   77.0000  -90.0000 66

  3 omega  -47.00   48.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642  -77.0000  150.0000 95

  4 omega  -13.00   14.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8892  -99.0000   30.0000 27

  5 omega  -69.00   -7.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8892  -19.0000  150.0000 62

  6 omega  -56.00  -39.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8892  112.0000   -9.0000 17
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0187579000
_diffrn_orient_matrix_UB_12      -0.0120147000
_diffrn_orient_matrix_UB_13      -0.0328652000
_diffrn_orient_matrix_UB_21      0.0268134000
_diffrn_orient_matrix_UB_22      -0.0183184000
_diffrn_orient_matrix_UB_23      0.0198591000
_diffrn_orient_matrix_UB_31      -0.0642956000
_diffrn_orient_matrix_UB_32      -0.0041345000
_diffrn_orient_matrix_UB_33      0.0075597000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35061
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.758
_diffrn_reflns_theta_min         1.627
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.702
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details          (replace
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         12596
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0910P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1577
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                8307
_reflns_number_total             12596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-503-119426.cif
_cod_data_source_block           1
_cod_database_code               1565354
_chemical_oxdiff_formula         'C H O N  Cu Co'
_chemical_oxdiff_usercomment     WJ7.28-276
_shelx_estimated_absorpt_t_max   0.921
_shelx_estimated_absorpt_t_min   0.887
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.50(2)
 0.50(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Rigid bond restraints
 Co1, O8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Co1 \\sim O8: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Rotating group:
 O5(H5A,H5B), O6(H6A,H6B), O8(H8A,H8B)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C14(H14), C17(H17), C18(H18), C22(H22),
 C25(H25), C27(H27), C28(H28), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'