Wide-Range Redox States of Core-Modified Expanded Porphyrinoids
Ambhore, Madan; Basavarajappa, Ashokkumar; Anand, Venkataramanarao Govindan; Chemical Communications  (2019) –; doi:10.1039/C9CC02326G

data_7123427
_publ_section_title
;
 Wide-Range Redox States of Core-Modified Expanded Porphyrinoids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02326G
_journal_year                    2019
_chemical_formula_moiety         'C66 H22 F20 N2 S4, 2(Cl6 Sb)'
_chemical_formula_sum            'C66 H22 Cl12 F20 N2 S4 Sb2'
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-16 deposited with the CCDC.    2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   22.437(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.18
_cell_volume                     4163.9(9)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         1.552
_exptl_absorpt_coefficient_mu    1.217
_exptl_crystal_colour            green
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_exptl_crystal_description       cube
_exptl_crystal_F_000             1964
_refine_diff_density_max         1.403
_refine_diff_density_min         -1.220
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0767P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6094
_reflns_number_total             10379
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_shelxl_version_number     2014/7
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_platon_squeeze_void_probe_radius 1.20