Hierarchical Nanosheets Built from Superatomic Clusters: Properties, Exfoliation and Single-Crystal-to-Single-Crystal Intercalation
Kephart, Jonathan; Romero, Catherine G.; Tseng, Chun-Chih; Anderton, Kevin J.; Yankowitz, Matthew; Kaminsky, Werner; Velian, Alexandra; Chemical Science  (2020) –; doi:10.1039/D0SC03506H

data_1558742
_publ_section_title
;
 Hierarchical Nanosheets Built from Superatomic Clusters: Properties,
 Exfoliation and Single-Crystal-to-Single-Crystal Intercalation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03506H
_journal_year                    2020
_chemical_formula_moiety         'C132 H120 Co9 N9 P6 Se8'
_chemical_formula_sum            'C132 H120 Co9 N9 P6 Se8'
_chemical_formula_weight         3180.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-10-07T15:33:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.120(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3156(16)
_cell_length_b                   24.1602(18)
_cell_length_c                   35.255(3)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.61
_cell_measurement_theta_min      2.19
_cell_measurement_wavelength     0.71073
_cell_volume                     15590(2)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      0.02536
_diffrn_orient_matrix_UB_12      0.018761
_diffrn_orient_matrix_UB_13      0.022092
_diffrn_orient_matrix_UB_21      0.046925
_diffrn_orient_matrix_UB_22      -0.000774
_diffrn_orient_matrix_UB_23      -0.013616
_diffrn_orient_matrix_UB_31      -0.011832
_diffrn_orient_matrix_UB_32      0.036886
_diffrn_orient_matrix_UB_33      -0.011499
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.185
_diffrn_reflns_av_unetI/netI     0.3447
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            53839
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.396
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.904
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1308
_refine_ls_number_reflns         27385
_refine_ls_number_restraints     2752
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.2844
_refine_ls_R_factor_gt           0.1364
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1814P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3424
_refine_ls_wR_factor_ref         0.399
_reflns_Friedel_coverage         0
_reflns_number_gt                9358
_reflns_number_total             27385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03506h2.cif
_cod_data_source_block           shelx_CCDC3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558742
_shelx_estimated_absorpt_t_min   0.67
_shelx_estimated_absorpt_t_max   0.918
_shelx_fab_checksum              96508
_shelx_res_checksum              34825