Strong Intermolecular Electronic Coupling of Chromophores Confined in Hydrogen-Bonded Frameworks
Adachi, Takuji; Connors, David M.; Xiao, Wenchang; Hu, Chunhua; Ward, Michael D.; Crystal Growth & Design 15 (2015) 3366–; doi:10.1021/acs.cgd.5b00452

data_4513221
_publ_section_title
;
 Strong Intermolecular Electronic Coupling of Chromophores Confined in
 Hydrogen-Bonded Frameworks
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3366
_journal_paper_doi               10.1021/acs.cgd.5b00452
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C24 H28 N6 O6 S2'
_chemical_formula_weight         560.64
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 112.7510(17)
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_cell_length_b                   7.6017(10)
_cell_length_c                   19.639(3)
_cell_measurement_reflns_used    6584
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_structure_refinement  'HELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0589
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_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        24.910
_diffrn_reflns_theta_max         24.910
_diffrn_reflns_theta_min         1.124
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
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_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.504
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4668
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+2.1161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3996
_reflns_number_total             4668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00452_si_003.cif
_cod_data_source_block           15mdw2t
_cod_depositor_comments
'Adding full bibliography for 4513220--4513222.cif.'
_cod_original_cell_volume        2698.8(6)
_cod_database_code               4513221
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              33205
_shelx_hkl_checksum              73305