Stable radical versus reversible σ-bond formation of (porphyrinyl)dicyanomethyl radicals
Osuka, Atsuhiro; Shimizu, Daiki; Furukawa, Ko; Adinarayana, Bellamkonda; Chemical Science  (2019) –; doi:10.1039/C9SC01631G

data_1551033
_publ_section_title
;
 Stable radical versus reversible \s-bond formation of
 (porphyrinyl)dicyanomethyl radicals
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01631G
_journal_year                    2019
_chemical_formula_moiety         'C110 H100 I2 N12 Ni2'
_chemical_formula_sum            'C110 H100 I2 N12 Ni2'
_chemical_formula_weight         1961.2
_space_group_crystal_system      triclinic
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_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-05 deposited with the CCDC.    2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                82.3860(10)
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_cell_angle_gamma                69.5290(10)
_cell_formula_units_Z            2
_cell_length_a                   16.4887(2)
_cell_length_b                   17.6517(2)
_cell_length_c                   18.6605(2)
_cell_measurement_reflns_used    2166
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      72.9
_cell_measurement_theta_min      28.1
_cell_volume                     4871.78(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0581
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_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58669
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        62.996
_diffrn_reflns_theta_max         62.996
_diffrn_reflns_theta_min         2.674
_exptl_absorpt_coefficient_mu    5.869
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2012
_refine_diff_density_max         2.544
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1101P)^2^+8.9933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11598
_reflns_number_total             15394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01631g2.cif
_cod_data_source_block           180828adi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1551033
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              7984