Heterochiral Doped Supramolecular Coordination Networks for High-Performance Optoelectronics.
Shang, Xiaobo; Song, Inho; Lee, Jeong Hyeon; Choi, Wanuk; Ohtsu, Hiroyoshi; Jung, Gwan Yeong; Ahn, Jaeyong; Han, Myeonggeun; Koo, Jin Young; Kawano, Masaki; Kwak, Sang Kyu; Oh, Joon Hak; ACS applied materials & interfaces 11 (2019) 20174–20182; doi:10.1021/acsami.9b04653

data_4514457
_publ_section_title
;
 Heterochiral Doped Supramolecular Coordination Networks for
 High-Performance Optoelectronics.
;
_journal_issue                   22
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              20174
_journal_page_last               20182
_journal_paper_doi               10.1021/acsami.9b04653
_journal_volume                  11
_journal_year                    2019
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C104 H104 Cd4 N16 O40,C3 H7 N O'
_chemical_formula_sum            'C107 H111 Cd4 N17 O41'
_chemical_formula_weight         2740.72
_chemical_name_common            (Rac)-AlaNDI-Cd
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2bc 2'
_space_group_name_H-M_alt        'P 2 21 21'
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1619(4)
_cell_length_b                   16.7951(5)
_cell_length_c                   23.6544(8)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.9825
_cell_measurement_theta_min      2.244
_cell_volume                     5626.2(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker)'
_computing_data_collection       'APEX2 v2011 .2-0 (Bruker)'
_computing_data_reduction        'SAINT V8.34A (Bruker)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'KAPPA APEX2 QUAZAR Mo, Bruker'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1524
_diffrn_reflns_av_unetI/netI     0.1152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            156899
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.228
_diffrn_reflns_theta_min         1.438
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         2.343
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         21529
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.1158
_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^)+(0.0786P)^2^+40.6502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2519
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                15179
_reflns_number_total             21529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b04653_si_001.cif
_cod_data_source_block           shelxl
_cod_database_code               4514457
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.786
_shelxl_version_number           2014-3
_shelx_res_checksum              28460
_shelx_hkl_checksum              46239