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_7038662
_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         'C23 H20 F3 Fe N3 O2'
_chemical_formula_sum            'C23 H20 F3 Fe N3 O2'
_chemical_formula_weight         483.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_audit_update_record
;
2015-10-26 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                96.727(3)
_cell_angle_beta                 102.651(3)
_cell_angle_gamma                100.958(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4458(3)
_cell_length_b                   10.3520(4)
_cell_length_c                   11.0470(4)
_cell_measurement_reflns_used    10388
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      2.3
_cell_volume                     1020.45(7)
_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_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -25.00   21.40   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -99.0000    0.0000 58

  2 omega  -55.00   46.60   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  -38.0000   90.0000 127

  3 omega  -25.00   63.00   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  -99.0000 -120.0000 110

  4 omega   35.00  111.00   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  178.0000 -150.0000 95

  5 omega   -6.00   95.60   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   38.0000  -90.0000 127

  6 omega  -13.00   99.00   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   77.0000    0.0000 140

  7 omega  -96.00    6.40   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -38.0000   60.0000 128

  8 omega -108.00  -32.00   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  178.0000  -90.0000 95

  9 omega  -46.00   55.60   0.8000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100   38.0000    0.0000 127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0788763000
_diffrn_orient_matrix_UB_12      0.0152323000
_diffrn_orient_matrix_UB_13      0.0190054000
_diffrn_orient_matrix_UB_21      0.0032030000
_diffrn_orient_matrix_UB_22      0.0155435000
_diffrn_orient_matrix_UB_23      -0.0603312000
_diffrn_orient_matrix_UB_31      -0.0001096000
_diffrn_orient_matrix_UB_32      0.0673400000
_diffrn_orient_matrix_UB_33      0.0212501000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.267
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.814
_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            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       irregular
_exptl_crystal_F_000             496
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         6226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0430P)^2^+0.3799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5436
_reflns_number_total             6226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04231c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7038660--7038662.cif.'
_cod_original_cell_volume        1020.46(6)
_cod_database_code               7038662
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,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),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_shelx_res_checksum              6225
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-01-14