Synthesis and structural characterization of the first neptunium based metal-organic frameworks incorporating {Np<sub>6</sub>O<sub>8</sub>} hexanuclear clusters.
Martin, N. P.; März, J; Feuchter, H.; Duval, S.; Roussel, P.; Henry, N.; Ikeda-Ohno, A; Loiseau, T.; Volkringer, C.; Chemical communications (Cambridge, England) 54 (2018) 6979–6982; doi:10.1039/c8cc03121e

data_7121690
_publ_section_title
;
 Synthesis and structural characterization of the first neptunium based
 metal-organic frameworks incorporating {Np<sub>6</sub>O<sub>8</sub>}
 hexanuclear clusters.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6979
_journal_page_last               6982
_journal_paper_doi               10.1039/c8cc03121e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         '0.5(C336 O140 Th24)'
_chemical_formula_sum            'C168 O70 Th12'
_chemical_formula_weight         5922.16
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_date             2017-01-27
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2018-04-17 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.9879(11)
_cell_length_b                   27.9879(11)
_cell_length_c                   27.9879(11)
_cell_measurement_reflns_used    1488
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.977
_cell_measurement_theta_min      2.413
_cell_volume                     21923.6(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11372
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.327
_diffrn_reflns_theta_min         1.260
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.089
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0791 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.8373.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             5296
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1064P)^2^+440.3888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                871
_reflns_number_total             1177
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03121e2.cif
_cod_data_source_block           1440cubf_a
_cod_depositor_comments
'Adding full bibliography for 7121688--7121693.cif.'
_cod_original_cell_volume        21924(3)
_cod_database_code               7121690
_shelx_estimated_absorpt_t_max   0.806
_shelx_estimated_absorpt_t_min   0.700
_olex2_refinement_description
;
1. Others
 Sof(O1B)=0.16667*(1-FVAR(2))
 Sof(O1A)=0.16667*FVAR(2)
 Fixed Sof: C2B(0.25) C3B(0.25) C3A(0.25) C2A(0.25) O1W(0.0625)
;
_shelx_res_checksum              10162
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'