Carborane bridged ferrocenyl conjugated molecules: synthesis, structure, electrochemistry and photophysical properties
Yan, Jian-Feng; Zhu, Gai-Ge; Yuan, Ye; Lin, Cai-Xia; Huang, Shu-Ping; Yuan, Yao-Feng; New Journal of Chemistry 44 (2020) 7569–7576; doi:10.1039/D0NJ00826E

data_7059501
_publ_section_title
;
 Carborane bridged ferrocenyl conjugated molecules: synthesis, structure,
 electrochemistry and photophysical properties
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7569
_journal_page_last               7576
_journal_paper_doi               10.1039/D0NJ00826E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C30 H32 B10 Fe2 S2'
_chemical_formula_sum            'C30 H31 B10 Fe2 S2'
_chemical_formula_weight         676.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2496j6
_audit_creation_date             2020-01-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2020-04-08 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2041(4)
_cell_length_b                   7.2950(2)
_cell_length_c                   17.0133(6)
_cell_measurement_reflns_used    7578
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.80
_cell_volume                     1507.62(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12672
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_min         2.405
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
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_refine_diff_density_min         -0.214
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_refine_ls_abs_structure_details
;
 Flack x determined using 2135 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.018(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5335
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0174P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0502
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                4992
_reflns_number_total             5264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00826e2.cif
_cod_data_source_block           1975057
_cod_depositor_comments
;Adding full bibliography for 7059501--7059504.cif.

 Adding full bibliography for 7059501--7059504.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7059501
_shelxl_version_number           2013-2
_olex2_refinement_description
;
;
_shelx_res_checksum              68706
_olex2_submission_special_instructions 'No special instructions were received'