Imides modified benzopicenes: synthesis, solid structure and optoelectronic properties.
Wu, Di; Ge, Haojie; Chen, Zhao; Liang, Jinhua; Huang, Jie; Zhang, Yufeng; Chen, Xiaoqiang; Meng, Xianggao; Liu, Sheng Hua; Yin, Jun; Organic & biomolecular chemistry 12 (2014) 8902–8910; doi:10.1039/c4ob01486c

data_7154071
_publ_section_title
;
 Imides modified benzopicenes: synthesis, solid structure and
 optoelectronic properties.
;
_journal_issue                   44
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8902
_journal_page_last               8910
_journal_paper_doi               10.1039/c4ob01486c
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C42 H38 N2 O4'
_chemical_formula_weight         634.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.171(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.263(3)
_cell_length_b                   28.289(5)
_cell_length_c                   7.5628(13)
_cell_measurement_reflns_used    3659
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      42.40
_cell_measurement_theta_min      2.90
_cell_volume                     3260.4(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0561
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13094
_diffrn_reflns_theta_full        42.79
_diffrn_reflns_theta_max         42.79
_diffrn_reflns_theta_min         3.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9371
_exptl_absorpt_correction_T_min  0.9078
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0000(5)
_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   1.412
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.462
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.1105
_refine_ls_shift/su_max          3.544
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3010
_refine_ls_wR_factor_ref         0.3210
_reflns_number_gt                1750
_reflns_number_total             2278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob01486c2.cif
_cod_data_source_block           e:\130911f\work\t
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7154071--7154072.cif.
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7154071