Ferracyclic carbonyl complexes as anti-inflammatory agents.
Wright, Mark A.; Wooldridge, Tyler; O'Connell, Maria A; Wright, Joseph A.; Chemical communications (Cambridge, England) 56 (2020) 4300–4303; doi:10.1039/d0cc01449d

data_7126201
_publ_section_title
;
 Ferracyclic carbonyl complexes as anti-inflammatory agents.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4300
_journal_page_last               4303
_journal_paper_doi               10.1039/d0cc01449d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C14 H10 Br Fe N3 O3, C2 H3 N'
_chemical_formula_sum            'C16 H13 Br Fe N4 O3'
_chemical_formula_weight         445.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2017-07-31 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                96.322(6)
_cell_angle_beta                 91.386(5)
_cell_angle_gamma                92.148(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0450(6)
_cell_length_b                   8.9535(6)
_cell_length_c                   12.1950(9)
_cell_measurement_reflns_used    15135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     872.11(11)
_computing_cell_refinement
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_data_collection
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_data_reduction
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
scan:
	Number of images: 108
	           Slice: -31.0000 - 77.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -120.0000
	             XTD: 40.0089
	          2theta: -13.1268
scan:
	Number of images: 93
	           Slice: -70.0000 - 23.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 120.0000
	             XTD: 40.0089
	          2theta: -13.1268
scan:
	Number of images: 84
	           Slice: -61.0000 - 23.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -60.0000
	             XTD: 40.0089
	          2theta: -13.1268
scan:
	Number of images: 64
	           Slice: -78.0000 - -14.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 120.0000
	             XTD: 40.0089
	          2theta: -13.1268
scan:
	Number of images: 25
	           Slice: -63.0000 - -38.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -54.0000
	             Phi: 60.0000
	             XTD: 40.0089
	          2theta: -13.1268
scan:
	Number of images: 108
	           Slice: -31.0000 - 77.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -150.0000
	             XTD: 40.0089
	          2theta: -13.1268
scan:
	Number of images: 92
	           Slice: -69.0000 - 23.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 90.0000
	             XTD: 40.0089
	          2theta: -13.1268
scan:
	Number of images: 74
	           Slice: -63.0000 - 11.0000
	     Image width: 1.0000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -90.0000
	             XTD: 40.0089
	          2theta: -13.1268
;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support MiTeGen
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.046429
_diffrn_orient_matrix_UB_12      -0.080188
_diffrn_orient_matrix_UB_13      -0.083062
_diffrn_orient_matrix_UB_21      -0.102980
_diffrn_orient_matrix_UB_22      0.044527
_diffrn_orient_matrix_UB_23      0.007770
_diffrn_orient_matrix_UB_31      0.008969
_diffrn_orient_matrix_UB_32      0.054596
_diffrn_orient_matrix_UB_33      -0.061246
_diffrn_radiation_monochromator  Mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15491
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.291
_diffrn_source                   'Rotating anode'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_exptl_absorpt_coefficient_mu    3.178
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)'
_exptl_crystal_colour            'Light Brown'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       Blade
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0620P)^2^+1.2789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3597
_reflns_number_total             3981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01449d2.cif
_cod_data_source_block           2014ncs0687
_cod_depositor_comments
'Adding full bibliography for 7126201--7126202.cif.'
_cod_database_code               7126201
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.763
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-H2
 0.86 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4), C5(H5), C6(H6), C7(H7)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              59477
_olex2_submission_special_instructions 'No special instructions were received'