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_7231660
_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         'C29 H23 N O36 U6, 2(C5 H5 N)'
_chemical_formula_sum            'C29 H33 N3 O36 U6'
_chemical_formula_weight         2427.76
_chemical_melting_point          ?
_chemical_name_common            'Uranium formic acid pyridine'
_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                 107.718(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.458(3)
_cell_length_b                   15.473(3)
_cell_length_c                   15.918(2)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.34
_cell_volume                     4799.8(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.1051
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            108607
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.650
_diffrn_reflns_theta_min         2.633
_diffrn_source                   'Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    20.283
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    3.360
_exptl_crystal_description       Rodlike
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0377P)^2^+17.7193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4179
_reflns_number_total             5569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra06330c2.cif
_cod_data_source_block           C29H33N3O36U6
_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        4799.9(13)
_cod_database_code               7231660
_shelx_estimated_absorpt_t_min   0.376
_shelx_estimated_absorpt_t_max   0.687
_shelxl_version_number           2014-3
_shelx_res_checksum              42809
_shelx_hkl_checksum              4735