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_7121692
_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         'C192 Np12 O76'
_chemical_formula_sum            'C192 Np12 O76'
_chemical_formula_weight         6365.92
_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             2017-07-05
_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                   33.3917(9)
_cell_length_b                   33.3917(9)
_cell_length_c                   33.3917(9)
_cell_measurement_reflns_used    8329
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.953
_cell_measurement_theta_min      2.440
_cell_volume                     37231.9(17)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_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  0.0688
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32772
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.355
_diffrn_reflns_theta_min         2.440
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0680 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8864.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.568
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             5752
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.124
_refine_diff_density_max         2.132
_refine_diff_density_min         -2.191
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         1929
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1179P)^2^+835.8544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1521
_reflns_number_total             1929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03121e2.cif
_cod_data_source_block           nm34fm3m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7121688--7121693.cif.'
_cod_original_cell_volume        37232(3)
_cod_database_code               7121692
_olex2_refinement_description
;
1. Restrained distances
 C1-C2
 1.5 with sigma of 0.02
 C2-C3
 1.39 with sigma of 0.02
 C3-C4
 1.39 with sigma of 0.02
 C4-C5
 1.39 with sigma of 0.02
 C5-C6
 1.5 with sigma of 0.02
 C1-C3
 2.5 with sigma of 0.02
 C4-C6
 2.5 with sigma of 0.02
 C6-C8
 1.39 with sigma of 0.02
 C6-C7
 1.39 with sigma of 0.02
 C5-C7
 2.5 with sigma of 0.02
 C5-C8
 2.5 with sigma of 0.02
2. Others
 Sof(C8)=0.25*(1-FVAR(2))
 Sof(C7)=0.25*FVAR(2)
 Fixed Sof: C5(0.125) C6(0.125)
 Fixed Uiso: C2(0.1) C4(0.1) C5(0.1) C6(0.1) C3(0.1) C8(0.1) C7(0.1)
;
_shelx_fab_checksum              94946
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'