Redox-Tagged Carbon Monoxide-Releasing Molecules (CORMs): Ferrocene-Containing [Mn(C^N)(CO)<sub>4</sub>] Complexes as a Promising New CORM Class.
Aucott, Benjamin J.; Ward, Jonathan S.; Andrew, Samuel G.; Milani, Jessica; Whitwood, Adrian C.; Lynam, Jason M.; Parkin, Alison; Fairlamb, Ian J. S.; Inorganic chemistry 56 (2017) 5431–5440; doi:10.1021/acs.inorgchem.7b00509

data_4349435
_publ_section_title
;
 Redox-Tagged Carbon Monoxide-Releasing Molecules (CORMs):
 Ferrocene-Containing [Mn(C^N)(CO)<sub>4</sub>] Complexes as a Promising
 New CORM Class.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5431
_journal_page_last               5440
_journal_paper_doi               10.1021/acs.inorgchem.7b00509
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C25 H16 Fe Mn N O4'
_chemical_formula_sum            'C25 H16 Fe Mn N O4'
_chemical_formula_weight         505.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.049(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.18991(17)
_cell_length_b                   20.2412(6)
_cell_length_c                   14.1249(3)
_cell_measurement_reflns_used    9560
_cell_measurement_temperature    111(1)
_cell_measurement_theta_max      31.6950
_cell_measurement_theta_min      3.8310
_cell_volume                     2052.72(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      111(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details
;
  1 omega   35.00  101.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4797  178.0000 -120.0000 66

  2 omega   35.00  101.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4797  178.0000  -30.0000 66

  3 omega  -47.00   98.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4797    0.0000 -180.0000 145

  4 omega -102.00  -57.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1047 -178.0000 -150.0000 45

  5 omega    5.00   94.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4797   57.0000    0.0000 89

  6 omega   -5.00   96.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4797   77.0000 -120.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0452028000
_diffrn_orient_matrix_UB_12      -0.0158986000
_diffrn_orient_matrix_UB_13      -0.0372058000
_diffrn_orient_matrix_UB_21      0.0176752000
_diffrn_orient_matrix_UB_22      -0.0279329000
_diffrn_orient_matrix_UB_23      0.0294590000
_diffrn_orient_matrix_UB_31      -0.0860005000
_diffrn_orient_matrix_UB_32      -0.0140192000
_diffrn_orient_matrix_UB_33      -0.0166055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25249
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         32.05
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_recrystallization_method chloroform/pentane
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.1218
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+1.2032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                5757
_reflns_number_total             6625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00509_si_002.cif
_cod_data_source_block           jml1523
_cod_original_cell_volume        2052.71(9)
_cod_database_code               4349435
_chemical_oxdiff_formula         'C27 H22 Fe Mn N O4'
_chemical_oxdiff_usercomment     'Ben Aucott BJA-1-032'
_reflns_odcompleteness_completeness 99.70
_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.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
;
_olex2_date_sample_data_collection 2015-09-16
_olex2_date_sample_submission    2015-09-15
_olex2_exptl_crystal_mounting_method 'oil on micromount'
_olex2_submission_original_sample_id BJA-1-032
_olex2_submission_special_instructions 'No special instructions were received'