Light-Triggered Evolution of Molecular Cluster toward Sub-nanoscale Heterojunction with High Interface Density
Xue, Chaozhuang; Zhang, Jiaxu; Wang, Xiang; Gu, Meng; Zhu, Yuanmin; Li, Dong-Sheng; Guo, Jun; Liu, Yang; Wu, Tao; Chemical Communications  (2019) –; doi:10.1039/C9CC03873F

data_7123684
_publ_section_title
;
 Light-Triggered Evolution of Molecular Cluster toward Sub-nanoscale
 Heterojunction with High Interface Density
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03873F
_journal_year                    2019
_chemical_formula_moiety         'C90 H82.54 N18 O24 S25 Zn25 25[H2O]'
_chemical_formula_sum            'C90 H140 N18 O49 S25 Zn25'
_chemical_formula_weight         4693.94
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-18 deposited with the CCDC.    2019-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   28.694(3)
_cell_length_b                   28.694(3)
_cell_length_c                   36.141(5)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.31
_cell_measurement_theta_min      2.21
_cell_volume                     25770(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19652
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        17.322
_diffrn_reflns_theta_max         17.322
_diffrn_reflns_theta_min         2.208
_exptl_absorpt_coefficient_mu    3.792
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       block
_exptl_crystal_F_000             14088
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     714
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0321P)^2^+560.7835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2965
_reflns_number_total             3504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03873f2.cif
_cod_data_source_block           ZSP1
_cod_original_cell_volume        25769(7)
_cod_database_code               7123684
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.312
_shelx_estimated_absorpt_t_max   0.368
_shelx_res_checksum              87969
_shelx_fab_checksum              63226