Selective Formation of Conductive Network by Radical-Induced Oxidation.
Koo, Jin Young; Yakiyama, Yumi; Lee, Gil Ryeong; Lee, Jinho; Choi, Hee Cheul; Morita, Yasushi; Kawano, Masaki; Journal of the American Chemical Society 138 (2016) 1776–1779; doi:10.1021/jacs.5b12355

data_4129978
_publ_section_title
;
 Selective Formation of Conductive Network by Radical-Induced Oxidation.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1776
_journal_page_last               1779
_journal_paper_doi               10.1021/jacs.5b12355
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C80.5 H49 Cd2.5 N19.5 O23'
_chemical_formula_weight         1938.39
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.6940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8680(2)
_cell_length_b                   15.1867(2)
_cell_length_c                   33.7475(6)
_cell_measurement_reflns_used    138094
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.54
_cell_measurement_theta_min      1.43
_cell_volume                     9052.4(2)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection
'Crystal Clear (Molecular Structure Corporation, 2001)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    Pymol
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'RIGAKU Mercury CCD system'
_diffrn_measurement_method       'oscillation method, omega scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'KEK PF-AR NW2 beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            138094
_diffrn_reflns_theta_full        24.90
_diffrn_reflns_theta_max         33.54
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  1.0391
_exptl_absorpt_correction_T_min  0.8650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             3890
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.534
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1587
_refine_ls_number_reflns         37223
_refine_ls_number_restraints     1536
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1575P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2506
_refine_ls_wR_factor_ref         0.2754
_reflns_number_gt                18676
_reflns_number_total             37223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b12355_si_001.cif
_cod_data_source_block           p2n
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_original_formula_sum        'C80.50 H49 Cd2.50 N19.50 O23'
_cod_database_code               4129978