Embedding alkenes within an icosahedral inorganic fullerene {(NH4)42[Mo132O372(L)30(H2O)72]} for trapping volatile organics
Pow, Robert W.; Xuan, Weimin; Long, De-Liang; Bell, Nicola L.; Cronin, Leroy; Chemical Science 11 (2020) 2388–2393; doi:10.1039/C9SC06217C

data_1557738
_publ_section_title
;
 Embedding alkenes within an icosahedral inorganic fullerene
 {(NH4)42[Mo132O372(L)30(H2O)72]} for trapping volatile organics
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2388
_journal_page_last               2393
_journal_paper_doi               10.1039/C9SC06217C
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C120 H806 Mo132 N48 O676 S3'
_chemical_formula_weight         26502.34
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-01 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   32.3898(3)
_cell_length_b                   32.3898(3)
_cell_length_c                   72.8225(7)
_cell_measurement_reflns_used    113124
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.5410
_cell_measurement_theta_min      1.4490
_cell_volume                     66162.6(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_data_collection       DIALS
_computing_data_reduction        'CrysAlisPro 1.171.39.37b (Rigaku OD, 2017)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            303957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.535
_diffrn_reflns_theta_min         1.433
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.37b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             38586
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.69
_refine_diff_density_min         -1.03
_refine_diff_density_rms         0.22
_refine_ls_extinction_coef       0.000033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1429
_refine_ls_number_reflns         30134
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1642P)^2^+76.6348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25464
_reflns_number_total             30134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06217c2.cif
_cod_data_source_block           rp_6_4aii
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct method' was
changed to 'direct'.

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557737--1557739.cif.
;
_cod_original_cell_volume        66162.6(14)
_cod_database_code               1557738
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              63829