An aminotetracyanocyclopentadienide system: light-induced formation of a thermally stable cyclopentadienyl radical
Nimax, Patrick R.; Zoller, Florian; Blockhaus, Tobias; Küblböck, Teresa; Fattakhova-Rohlfing, Dina; Sünkel, Karlheinz; New Journal of Chemistry 44 (2020) 72–78; doi:10.1039/C9NJ04354C

data_7059059
_publ_section_title
;
 An aminotetracyanocyclopentadienide system: light-induced formation of a
 thermally stable cyclopentadienyl radical
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              72
_journal_page_last               78
_journal_paper_doi               10.1039/C9NJ04354C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C9 H2 N5'
_chemical_formula_weight         180.16
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2019-04-10T13:48:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-04-11 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.357(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9752(3)
_cell_length_b                   26.0148(19)
_cell_length_c                   6.2820(5)
_cell_measurement_reflns_used    2397
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2464
_cell_measurement_theta_min      3.1322
_cell_volume                     644.30(9)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6744
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_min         3.132
_diffrn_source                   'rotating anode generator'
_diffrn_source_type              'Bruker TXS'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.7953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             182
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.123
_refine_diff_density_min         -0.093
_refine_diff_density_rms         0.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.3790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2319
_reflns_Friedel_coverage         0
_reflns_number_gt                1011
_reflns_number_total             1213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04354c2.cif
_cod_data_source_block           platon_sq
_cod_depositor_comments
;Adding full bibliography for 7059059--7059060.cif.

 Adding full bibliography for 7059059--7059060.cif.
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7059059
_shelx_shelxl_version_number     2018/3