Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study
Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther; MedChemComm 3 (2012) 1377–; doi:10.1039/c2md20221b

data_7112580
_publ_section_title
;
 Hydrophenalene--Cr(CO)3 complexes as anti-inflammatory agents based on
 specific inhibition of NOD2 signalling: a SAR study
;
_journal_issue                   11
_journal_name_full               MedChemComm
_journal_page_first              1377
_journal_paper_doi               10.1039/c2md20221b
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C30 H34 Cr O5'
_chemical_formula_sum            'C30 H34 Cr O5'
_chemical_formula_weight         526.57
_chemical_name_systematic
;
?
;
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.023(3)
_cell_angle_beta                 106.008(4)
_cell_angle_gamma                104.171(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9498(5)
_cell_length_b                   11.2208(9)
_cell_length_c                   13.8926(11)
_cell_measurement_reflns_used    7661
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.53
_cell_volume                     1296.78(17)
_computing_cell_refinement       'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       Phi/Omega-Scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7661
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_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             556
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .03
_refine_diff_density_max         0.379
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_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5462
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_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                3772
_reflns_number_total             5462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2md20221b.txt
_cod_data_source_block           asch126
_cod_original_cell_volume        1296.78(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112580