Ferrocene-functionalized polyheteroacenes for the use as cathode active material in rechargeable batteries
Schwartz, Pierre-Olivier; Förtsch, Sebastian; Mena-Osteritz, Elena; Weirather-Köstner, Dagmar; Wachtler, Mario; Bäuerle, Peter; RSC Advances 8 (2018) 14193–; doi:10.1039/C8RA00129D

data_7230487
_publ_section_title
;
 Ferrocene-functionalized polyheteroacenes for the use as cathode active
 material in rechargeable batteries
;
_journal_issue                   26
_journal_name_full               'RSC Advances'
_journal_page_first              14193
_journal_paper_doi               10.1039/C8RA00129D
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C20 H14 Fe O2 S2'
_chemical_formula_sum            'C20 H14 Fe O2 S2'
_chemical_formula_weight         406.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-03-28 deposited with the CCDC.
2018-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.86412(10)
_cell_length_b                   10.14207(16)
_cell_length_c                   27.2115(4)
_cell_measurement_reflns_used    8939
_cell_measurement_temperature    149.95(10)
_cell_measurement_theta_max      29.4020
_cell_measurement_theta_min      4.0000
_cell_volume                     1618.39(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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      149.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3385
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details
;
  1 omega  -36.00   54.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4167   57.0000  120.0000 90

  2 omega  -16.00   13.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4167  -99.0000 -120.0000 29

  3 omega  -19.00   52.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       11.2917  -99.0000 -120.0000 71

  4 omega   74.00   99.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       11.2917    0.0000 -120.0000 25

  5 omega   22.00   48.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       11.2917    0.0000 -120.0000 26

  6 omega  -83.00   17.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4167  -57.0000  -30.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0830152000
_diffrn_orient_matrix_UB_12      0.0435968000
_diffrn_orient_matrix_UB_13      0.0097687000
_diffrn_orient_matrix_UB_21      0.0407797000
_diffrn_orient_matrix_UB_22      -0.0510230000
_diffrn_orient_matrix_UB_23      0.0155069000
_diffrn_orient_matrix_UB_31      0.0779708000
_diffrn_orient_matrix_UB_32      -0.0196721000
_diffrn_orient_matrix_UB_33      -0.0185310000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            15439
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.488
_diffrn_reflns_theta_min         2.994
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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 brownish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             832
_exptl_crystal_preparation       'powder solution in ACN'
_exptl_crystal_recrystallization_method 'Crystallization from ACN/Hexane'
_exptl_crystal_size_max          0.2855
_exptl_crystal_size_mid          0.1422
_exptl_crystal_size_min          0.0922
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.012(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3951
_refine_ls_number_restraints     275
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0187P)^2^+0.4156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0532
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                3726
_reflns_number_total             3951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra00129d2.cif
_cod_data_source_block           ols1058-ok
_cod_original_cell_volume        1618.38(4)
_cod_database_code               7230487
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C20 H14 Fe O2 S2'
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.012(14)
 -0.012(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C19-H19 = C12-H12 = C13-H13 = C14-H14 = C15-H15 = C17-H17 = C18-H18 = C20-H20
 = C16-H16 = C2-H2 = C7-H7 = C8-H8 = C9-H9
 0.93 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
6.a Ternary CH refined with riding coordinates:
 C9(H9)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C2(H2), C17(H17), C7(H7), C19(H19), C20(H20), C14(H14), C18(H18),
 C16(H16), C12(H12), C13(H13), C8(H8)
;
_ins_header
;
TITL OLS1058-ok in P2(1)2(1)2(1) 
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 0.71073   5.864115  10.142071  27.211483  90.0000  90.0000  90.0000
ZERR    4.00   0.000100   0.000165   0.000391   0.0000   0.0000   0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2 
SYMM -x, y+1/2,-z+1/2 
SYMM  x+1/2,-y+1/2,-z 
SFAC C H O S Fe
UNIT 80.00 56.00 8.00 8.00 4.00
TREF
HKLF 4
END
;
_olex2_exptl_crystal_mounting_method glow
_olex2_submission_original_sample_id OLS1058
_olex2_submission_special_instructions 'No special instructions were received'