ItaCORMs: Conjugation with a CO-releasing Unit greatly Enhances the Anti-inflammatory Activity of Itaconates
Krause, Bernhard Markus; Bauer, Britta; Neudoerfl, Joerg; Wieder, Thomas; Schmalz, Hans Günther; RSC Medicinal Chemistry  (2021) –; doi:10.1039/D1MD00163A

data_7243744
_publ_section_title
;
 ItaCORMs: Conjugation with a CO-releasing Unit greatly Enhances the
 Anti-inflammatory Activity of Itaconates
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D1MD00163A
_journal_year                    2021
_chemical_formula_moiety         'C15 H14 Fe O7'
_chemical_formula_sum            'C15 H14 Fe O7'
_chemical_formula_weight         362.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   7.47810(10)
_cell_length_c                   36.7370(6)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.29
_cell_measurement_theta_min      2.41
_cell_volume                     3117.67(9)
_computing_cell_refinement       'Bruker APEX 3'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker APEX 3'
_computing_molecular_graphics    'SCHAKAL99 (E. Keller 1999)'
_computing_publication_material  'PLATON (A. L. Spek 1980-2015)'
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2014)
SHELXLE (C. B. Huebschle 2016)'
;
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_l_min       -45
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.285
_diffrn_reflns_theta_min         4.580
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    8.079
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       irregular_platelet
_exptl_crystal_F_000             1488
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_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0427P)^2^+3.7377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
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_reflns_number_gt                2919
_reflns_number_total             3074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1md00163a2.cif
_cod_data_source_block           bhd_kse10n
_cod_database_code               7243744
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.377
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              49538