Dithieno[3,2-a:3′,2′-j][5,6,11,12]chrysene diimides and their molecular energy level regulation
Zhao, Xueqian; Ge, Congwu; Yang, Xiaodi; Gao, Xike; Materials Chemistry Frontiers 1 (2017) 1635–; doi:10.1039/C7QM00030H

data_1553662
_publ_section_title
;
 Dithieno[3,2-a:3&#x2032;,2&#x2032;-j][5,6,11,12]chrysene diimides and
 their molecular energy level regulation
;
_journal_issue                   8
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1635
_journal_paper_doi               10.1039/C7QM00030H
_journal_volume                  1
_journal_year                    2017
_chemical_formula_moiety         'C46 H38 N6 O4 S2'
_chemical_formula_sum            'C46 H38 N6 O4 S2'
_chemical_formula_weight         802.94
_chemical_name_systematic        3b
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-01-21 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.064(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2355(11)
_cell_length_b                   14.4863(9)
_cell_length_c                   17.7924(11)
_cell_measurement_reflns_used    9374
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.77
_cell_measurement_theta_min      4.00
_cell_volume                     4021.2(5)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22565
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.765
_diffrn_reflns_theta_min         4.164
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1680.0
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7149
_refine_ls_number_restraints     509
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0729
_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^)+(0.1021P)^2^+4.3577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5021
_reflns_number_total             7149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qm00030h3.cif
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1553662
_shelxl_version_number           2014-3
_shelx_res_checksum              17124
_shelx_hkl_checksum              20188