Controlled formation of chiral networks and their reversible chiroptical switching behaviour by UV/microwave irradiation
Hu, Fei-Long; Wang, Hui-Fang; Guo, Dong; Zhang, Hui; Lang, Jian-Ping; Beves, Jonathon E.; Chemical Communications 52 (2016) 7990–7993; doi:10.1039/c6cc03256g

data_7119474
_publ_section_title
;
 Controlled formation of chiral networks and their reversible chiroptical
 switching behaviour by UV/microwave irradiation
;
_journal_issue                   51
_journal_name_full               'Chemical Communications'
_journal_page_first              7990
_journal_page_last               7993
_journal_paper_doi               10.1039/c6cc03256g
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C36 H26 Cd N2 O4'
_chemical_formula_weight         662.99
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-05 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4896(3)
_cell_length_b                   14.4896(3)
_cell_length_c                   29.1167(10)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.43
_cell_volume                     6113.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            13575
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.8513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5388
_refine_ls_number_restraints     1018
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+26.0948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1939
_reflns_number_gt                4226
_reflns_number_total             5388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03256g2.cif
_cod_data_source_block           1424579
_cod_original_sg_symbol_H-M      P4(1)2(1)2
_cod_database_code               7119474