Sedaxicenes: potential new antifungal ferrocene-based agents?
Rubbiani, R.; Blacque, O.; Gasser, G.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6619–6626; doi:10.1039/c5dt04231c

data_7038661
_publ_section_title
;
 Sedaxicenes: potential new antifungal ferrocene-based agents?
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6619
_journal_page_last               6626
_journal_paper_doi               10.1039/c5dt04231c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C22 H18 F3 Fe N3 O, C H Cl3'
_chemical_formula_sum            'C23 H19 Cl3 F3 Fe N3 O'
_chemical_formula_weight         572.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-09-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-10-26 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.352(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6241(2)
_cell_length_b                   15.1983(4)
_cell_length_c                   29.6784(7)
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      76.0
_cell_measurement_theta_min      3.0
_cell_volume                     4792.03(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL2014 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(1)
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -49.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8865   37.0000   60.0000 84

  2 omega  -96.00   -2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8865  125.0000  150.0000 94

  3 omega  -49.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8865   37.0000  -30.0000 84

  4 omega -117.00  -15.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8865  -37.0000   90.0000 102

  5 omega   84.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.8790   45.0000 -120.0000 94

  6 omega   34.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.8790  -30.0000  -60.0000 57

  7 omega   37.00   99.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.8790  -45.0000 -120.0000 62

  8 omega   34.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.8790  -30.0000 -150.0000 57

  9 omega   37.00   99.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.8790  -45.0000  120.0000 62

 10 omega   33.00  146.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.8790  -77.0000   60.0000 113

 11 omega   37.00   99.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.8790  -45.0000   60.0000 62

 12 omega   34.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.8790  -30.0000    0.0000 57

 13 omega   84.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.8790   45.0000 -180.0000 94

 14 omega -115.00  -11.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8865  -57.0000  -60.0000 104

 15 omega -115.00  -11.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8865  -57.0000 -150.0000 104

 16 omega -115.00  -11.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8865  -57.0000   30.0000 104

 17 omega   81.00  125.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.8790   30.0000   30.0000 44
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0294515000
_diffrn_orient_matrix_UB_12      -0.0550113000
_diffrn_orient_matrix_UB_13      0.0422513000
_diffrn_orient_matrix_UB_21      0.1419883000
_diffrn_orient_matrix_UB_22      -0.0116960000
_diffrn_orient_matrix_UB_23      0.0089913000
_diffrn_orient_matrix_UB_31      0.0003540000
_diffrn_orient_matrix_UB_32      0.0843568000
_diffrn_orient_matrix_UB_33      0.0287634000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16614
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         2.978
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.534
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL rr2711_a.res in I2/a
CELL   10.6241   15.1983   29.6784     90.00     90.35     90.00
SPGR I2/a
C101 0.898 0.582 0.032 !      10.99 eA-3
C102 0.573 0.984 0.375 !       9.46 eA-3
C103 0.737 0.452 0.075 !       3.74 eA-3
C104 0.877 0.128 0.420 !       2.51 eA-3
C105 0.109 0.985 0.434 !       2.34 eA-3
C106 0.870 1.001 0.409 !       2.15 eA-3
C107 1.003 0.034 0.418 !       1.94 eA-3
Q108 0.682 0.966 0.211 !       0.86 eA-3
Q109 0.311 0.046 0.302 !       0.82 eA-3
Q110 0.291 0.126 0.273 !       0.81 eA-3
Q111 0.060 0.821 0.303 !       0.77 eA-3
C112 0.750 0.406 0.002 !       0.72 eA-3
Q113 0.084 0.913 0.243 !       0.65 eA-3
Q114 0.327 0.173 0.322 !       0.63 eA-3
Q115 0.440 0.390 0.323 !       0.61 eA-3
Q116 0.187 0.828 0.287 !       0.61 eA-3
Q117 0.085 0.517 0.290 !       0.60 eA-3
Q118 1.005 0.220 0.336 !       0.59 eA-3
Q119 0.097 0.156 0.070 !       0.59 eA-3
Q120 0.722 0.253 0.162 !       0.59 eA-3
Q121 0.595 0.261 0.441 !       0.58 eA-3
Q122 0.902 0.623 0.438 !       0.58 eA-3
Q123 0.060 0.072 0.124 !       0.57 eA-3
Q124 0.290 0.800 0.309 !       0.55 eA-3
Q125 0.992 0.189 0.017 !       0.55 eA-3
Q126 0.316 0.573 0.243 !       0.52 eA-3
Q127 0.984 0.535 0.442 !       0.51 eA-3
Q128 0.642 0.986 0.053 !       0.50 eA-3
;
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+3.3674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3805
_reflns_number_total             4393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04231c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7038660--7038662.cif.'
_cod_database_code               7038661
_platon_squeeze_void_probe_radius 1.20
_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:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_shelx_fab_checksum              99833
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'