Spiro-Fused Perylene Diimide Arrays.
Gao, Guangpeng; Liang, Ningning; Geng, Hua; Jiang, Wei; Fu, Huiting; Feng, Jiajing; Hou, Jianhui; Feng, Xinliang; Wang, Zhaohui; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b09140

data_4126660
_publ_section_title
;
 Spiro-Fused Perylene Diimide Arrays.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09140
_journal_year                    2017
_chemical_formula_sum            'C94.5 H105.5 Cl4.5 N4 O8'
_chemical_formula_weight         1584.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 95.90(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.766(7)
_cell_length_b                   19.797(4)
_cell_length_c                   55.404(11)
_cell_measurement_reflns_used    5734
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.048
_cell_measurement_theta_min      2.035
_cell_volume                     35748(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            18579
_diffrn_reflns_theta_full        21.20
_diffrn_reflns_theta_max         21.20
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13456
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.314
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2016
_refine_ls_number_reflns         18579
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      2.313
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.1616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1980P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4565
_refine_ls_wR_factor_ref         0.4774
_reflns_number_gt                14705
_reflns_number_total             18579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b09140_si_002.cif
_cod_data_source_block           output
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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_original_cell_volume        35748(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C94.50 H105.50 Cl4.50 N4 O8'
_cod_database_code               4126660