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_1558741
_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         'C129 H117 Co9 N9 P6 Se8'
_chemical_formula_sum            'C129 H117 Co9 N9 P6 Se8'
_chemical_formula_weight         3141.18
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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             2019-04-19T11:39:29-00:00
_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                 116.5790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.1353(8)
_cell_length_b                   15.1296(5)
_cell_length_c                   33.4288(10)
_cell_measurement_reflns_used    9562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.27
_cell_measurement_wavelength     0.71073
_cell_volume                     13630.6(7)
_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 1
_diffrn_measured_fraction_theta_max 0.996
_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      -0.021345
_diffrn_orient_matrix_UB_12      -0.021369
_diffrn_orient_matrix_UB_13      -0.031108
_diffrn_orient_matrix_UB_21      -0.013656
_diffrn_orient_matrix_UB_22      0.061026
_diffrn_orient_matrix_UB_23      -0.00896
_diffrn_orient_matrix_UB_31      0.027117
_diffrn_orient_matrix_UB_32      0.01391
_diffrn_orient_matrix_UB_33      -0.008481
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            66442
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_min         1.362
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.321
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.613
_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    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6236
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.622
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1474
_refine_ls_number_reflns         33870
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+3.2635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.067
_refine_ls_wR_factor_ref         0.0729
_reflns_Friedel_coverage         0
_reflns_number_gt                24832
_reflns_number_total             33870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03506h2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558741
_shelx_estimated_absorpt_t_min   0.636
_shelx_estimated_absorpt_t_max   0.754
_shelx_fab_checksum              55768
_shelx_res_checksum              17035