One-dimensional chain structures of hexanuclear uranium(iv) clusters bridged by formate ligands
Ling, Jie; Lu, Huangjie; Wang, Yaxing; Johnson, Kenndra; Wang, Shuao; RSC Advances 8 (2018) 34947–; doi:10.1039/C8RA06330C

data_7231658
_publ_section_title
;
 One-dimensional chain structures of hexanuclear uranium(iv) clusters
 bridged by formate ligands
;
_journal_issue                   61
_journal_name_full               'RSC Advances'
_journal_page_first              34947
_journal_paper_doi               10.1039/C8RA06330C
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C12 H18 O39 U6'
_chemical_formula_sum            'C12 H18 O39 U6'
_chemical_formula_weight         2214.45
_chemical_melting_point          ?
_chemical_name_common            'Uranium formic acid'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-06-21 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.698(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.236(3)
_cell_length_b                   11.8211(16)
_cell_length_c                   16.322(2)
_cell_measurement_reflns_used    5124
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.24
_cell_volume                     3776.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-III '
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11345
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.875
_diffrn_source                   'Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    25.760
_exptl_absorpt_correction_T_max  0.006
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    3.895
_exptl_crystal_description       Rhombus
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.555
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0151P)^2^+73.0952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3292
_reflns_number_total             4221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra06330c2.cif
_cod_data_source_block           C12H18O39U6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/a' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3776.7(9)
_cod_database_code               7231658
_shelx_estimated_absorpt_t_min   0.018
_shelx_estimated_absorpt_t_max   0.079
_shelxl_version_number           2014-3
_shelx_res_checksum              86794
_shelx_hkl_checksum              54013