Actinide interactions with microbial chelators: the dioxobis[pyridine-2,6-bis(monothiocarboxylato)]uranium(VI) ion
Neu, Mary P.; Johnson, Mitchell T.; Matonic, John H.; Scott, Brian L.; Acta Crystallographica Section C 57 (2001) 240–242; doi:10.1107/S0108270100017285

data_2011786
_publ_section_title
;
 Actinide interactions with microbial chelators: the
 dioxobis[pyridine-2,6-bis(monothiocarboxylato)]uranium(VI) ion
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              240
_journal_page_last               242
_journal_paper_doi               10.1107/S0108270100017285
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '2C24 H20 P , [U O2 (C7 H3 N O2 S2)2]'
_chemical_formula_moiety         '2C24 H20 P + , C14 H6 N2 O6 S4 U 2-'
_chemical_formula_sum            'C62 H46 N2 O6 P2 S4 U'
_chemical_formula_weight         1343.22
_chemical_name_systematic
;
bis(tetraphenylphosphonium)
dioxobis(pyridine-2,6-dicarbothioate-O,N,O')uranium(VI)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.8910(10)
_cell_angle_beta                 81.460(10)
_cell_angle_gamma                69.140(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2351(7)
_cell_length_b                   11.6070(10)
_cell_length_c                   13.8070(10)
_cell_measurement_reflns_used    4192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      1.51
_cell_volume                     1347.8(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full .953
_diffrn_measured_fraction_theta_max .823
_diffrn_measurement_device_type  'Siemens P4/PC CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_av_sigmaI/netI    .055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9541
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.28
_exptl_absorpt_correction_T_max  .52
_exptl_absorpt_correction_T_min  .31
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS in SHELXL97; Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          .032
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0345P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .073
_reflns_number_gt                5485
_reflns_number_total             5605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1565.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1347.7(2)
_cod_database_code               2011786