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_4349433
_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         'C29 H21 Fe Mn N4 O5'
_chemical_formula_sum            'C29 H21 Fe Mn N4 O5'
_chemical_formula_weight         616.29
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-10-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.969(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.7914(8)
_cell_length_b                   10.0173(3)
_cell_length_c                   10.9284(3)
_cell_measurement_reflns_used    3855
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      70.5380
_cell_measurement_theta_min      6.9680
_cell_volume                     2602.98(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
  1 omega  -30.00   70.00   1.0000   10.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 100

  2 omega  -21.00   69.00   1.0000   10.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 90

  3 omega   23.00  111.00   1.0000   42.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -90.0000 88

  4 omega   -2.00   56.00   1.0000   42.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  -30.0000 58

  5 omega  -15.00   80.00   1.0000   42.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -37.0000 -180.0000 95

  6 omega   30.00  118.00   1.0000   42.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   37.0000    0.0000 88

  7 omega   59.00   95.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -30.0000 36

  8 omega   39.00   71.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000 -120.0000 32

  9 omega   36.00   96.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 60

 10 omega   35.00   94.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 59

 11 omega  103.00  170.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000    0.0000 67

 12 omega   73.00  114.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 41

 13 omega   35.00   93.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 58

 14 omega   37.00   78.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000  120.0000 41

 15 omega   42.00  105.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   30.0000 63
;
_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      0.0319869000
_diffrn_orient_matrix_UB_12      -0.0067083000
_diffrn_orient_matrix_UB_13      0.1249560000
_diffrn_orient_matrix_UB_21      0.0561426000
_diffrn_orient_matrix_UB_22      0.0161936000
_diffrn_orient_matrix_UB_23      -0.0644134000
_diffrn_orient_matrix_UB_31      -0.0046437000
_diffrn_orient_matrix_UB_32      0.1527556000
_diffrn_orient_matrix_UB_33      0.0121665000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9705
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         1.71
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.1439
_exptl_crystal_size_min          0.0548
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+9.2855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                3527
_reflns_number_total             4891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00509_si_002.cif
_cod_data_source_block           ijsf1519
_cod_database_code               4349433
_chemical_oxdiff_formula         'C29 H21 N4 O5 Mn1 Fe1'
_chemical_oxdiff_usercomment     'Fc-CORM 1 Ben Aucott'
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C19(H19),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29)
;
_olex2_date_sample_data_collection 2015-09-25
_olex2_date_sample_submission    2015-09-24
_olex2_exptl_crystal_mounting_method 'oil on micro mount'
_olex2_submission_special_instructions 'No special instructions were received'