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_1558739
_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, 2(C6 N4), 4(C7 H8)'
_chemical_formula_sum            'C172 H152 Co9 N17 P6 Se8'
_chemical_formula_weight         3804.97
_chemical_properties_physical    Air-sensitive
_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
_atom_sites_solution_secondary   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             2019-10-18T14:08:31-00:00
_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                 92.434(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2673(10)
_cell_length_b                   23.5145(10)
_cell_length_c                   35.6971(18)
_cell_measurement_reflns_used    8980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      2.16
_cell_measurement_wavelength     0.71073
_cell_volume                     16158.4(14)
_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    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_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      0.051015
_diffrn_orient_matrix_UB_12      0.00112
_diffrn_orient_matrix_UB_13      0.006427
_diffrn_orient_matrix_UB_21      -0.009211
_diffrn_orient_matrix_UB_22      0.020217
_diffrn_orient_matrix_UB_23      0.023941
_diffrn_orient_matrix_UB_31      -0.003467
_diffrn_orient_matrix_UB_32      -0.0374
_diffrn_orient_matrix_UB_33      0.013108
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1691
_diffrn_reflns_av_unetI/netI     0.2435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            56717
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.367
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.818
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.617
_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    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.381
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1546
_refine_ls_number_reflns         28523
_refine_ls_number_restraints     1577
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.3094
_refine_ls_R_factor_gt           0.1854
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0006P)^2^+1160.1517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3438
_refine_ls_wR_factor_ref         0.3969
_reflns_Friedel_coverage         0
_reflns_number_gt                13042
_reflns_number_total             28523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03506h2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558739
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.827
_shelx_res_checksum              47961