Biomimetic molecular organization of naphthalene diimide in the solid state: tunable (chiro-) optical, viscoelastic and nanoscale properties
Pandeeswar, M.; Khare, Harshavardhan; Ramakumar, Suryanarayanarao; Govindaraju, T.; RSC Adv. 4 (2014) 20154–; doi:10.1039/C3RA47257D

data_7235310
_publ_section_title
;
 Biomimetic molecular organization of naphthalene diimide in the solid
 state: tunable (chiro-) optical, viscoelastic and nanoscale properties
;
_journal_issue                   39
_journal_name_full               'RSC Adv.'
_journal_page_first              20154
_journal_paper_doi               10.1039/C3RA47257D
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C20 H14 O8 N2','C2 H6 O1 S1','C2 H6 O1 S1'
_chemical_formula_sum            'C24 H26 N2 O10 S2'
_chemical_formula_weight         566.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.782(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.302(2)
_cell_length_b                   7.0441(6)
_cell_length_c                   14.8026(11)
_cell_measurement_reflns_used    1887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.201
_cell_measurement_theta_min      3.011
_cell_volume                     2533.8(4)
_computing_cell_refinement       'SAINTPLUS (BRUKER-AXS)'
_computing_data_collection       'KAPPA APEX II (BRUKER-AXS)'
_computing_data_reduction        'SAINTPLUS (BRUKER-AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6939
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.676
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 1265 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.06(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4157
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0433P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.822
_reflns_Friedel_fraction_max     0.849
_reflns_number_gt                3462
_reflns_number_total             4157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ra47257d1.cif
_cod_data_source_block           tgmp69
_cod_original_cell_volume        2533.7(4)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7235310
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2013-2
_shelx_res_checksum              80946