A supra-molecular switchable dielectric material with non-linear optical properties
Khan, Tariq; Asghar, Muhammad Adnan; Sun, Zhihua; Zeb, Aurang; Ji, Chengmin; Luo, Junhua; Journal of Materials Chemistry C 5 (2017) 2865–; doi:10.1039/C6TC05574E

data_7236478
_publ_section_title
;
 A supra-molecular switchable dielectric material with non-linear optical
 properties
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2865
_journal_paper_doi               10.1039/C6TC05574E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C35 H73 Cl2 N7 O18'
_chemical_formula_weight         950.90
_space_group_IT_number           33
_space_group_name_Hall           'P -2ac -2n'
_space_group_name_H-M_alt        'P n 21 a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-31 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.3826(3)
_cell_length_b                   14.50650(10)
_cell_length_c                   10.79330(10)
_cell_measurement_reflns_used    8385
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.0870
_cell_measurement_theta_min      4.1400
_cell_volume                     4913.67(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15002
_diffrn_reflns_theta_full        73.28
_diffrn_reflns_theta_max         73.28
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    1.820
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7264
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1269P)^2^+2.3819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                6809
_reflns_number_total             7264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6tc05574e2.cif
_cod_data_source_block           220k
_cod_original_sg_symbol_H-M      Pn21a
_cod_database_code               7236478