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_1551029
_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         'C65 H70 Cl2 N6 Ni, 0.2(C H Cl3), 0.4 (O)'
_chemical_formula_sum            'C65.2 H70.2 Cl2.6 N6 Ni O0.4'
_chemical_formula_weight         1095.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-04 deposited with the CCDC.    2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.621(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.0152(8)
_cell_length_b                   12.8645(3)
_cell_length_c                   23.9666(6)
_cell_measurement_reflns_used    3959
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.5
_cell_measurement_theta_min      28.6
_cell_volume                     12039.3(5)
_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 0.987
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       49
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41466
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.413
_diffrn_reflns_theta_min         2.263
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       prism
_exptl_crystal_F_000             4630.4
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.709
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0719
_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^)+(0.1339P)^2^+16.6857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9478
_reflns_number_total             11807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01631g2.cif
_cod_data_source_block           180405adi
_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               1551029
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              6147