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_7235306
_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         'C32 H22 N2 O8','C2 H6 O1 S1','C2 H6 O1 S1'
_chemical_formula_sum            'C36 H34 N2 O10 S2'
_chemical_formula_weight         718.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.953(3)
_cell_length_b                   13.508(6)
_cell_length_c                   27.663(11)
_cell_measurement_reflns_used    1106
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.997
_cell_measurement_theta_min      2.827
_cell_volume                     3345(2)
_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 0.706
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.1098
_diffrn_reflns_Laue_measured_fraction_full 0.706
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8461
_diffrn_reflns_point_group_measured_fraction_full 0.692
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.350
_diffrn_reflns_theta_min         1.472
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.6688
_exptl_absorpt_correction_T_min  0.4636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 607 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.39(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0850
_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^)+(0.1382P)^2^+2.2286P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2233
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.673
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                1706
_reflns_number_total             2101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ra47257d1.cif
_cod_data_source_block           mp20sd
_cod_database_code               7235306
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2013-2
_shelx_res_checksum              23134