An ion pair uniting a gadolinium(III)‒Schiff base complex and uranyl tetrachloride
Pons y Moll, Olivier; Le Borgne, Thierry; Thuéry, Pierre; Ephritikhine, Michel; Acta Crystallographica Section C 57 (2001) 392–393; doi:10.1107/S0108270101001445

data_2011839
_publ_section_title
;
 An ion pair uniting a gadolinium(III)--Schiff base complex and uranyl
 tetrachloride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              392
_journal_page_last               393
_journal_paper_doi               10.1107/S0108270101001445
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Gd (C11 H14 N O2)2 Cl2 (C5 H5 N)2]2 [U Cl4 O2], 4C5 H5 N'
_chemical_formula_sum            'C88 H108 Cl8 Gd2 N12 O10 U'
_chemical_formula_weight         2329.99
_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                92.239(3)
_cell_angle_beta                 101.526(3)
_cell_angle_gamma                91.353(3)
_cell_formula_units_Z            1
_cell_length_a                   11.1331(5)
_cell_length_b                   11.8704(6)
_cell_length_c                   18.8044(7)
_cell_measurement_reflns_used    16824
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.86
_cell_volume                     2431.86(19)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999) and PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .919
_diffrn_measured_fraction_theta_max .919
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_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  .0434
_diffrn_reflns_av_sigmaI/netI    .0659
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16824
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.288
_exptl_absorpt_correction_T_max  .720
_exptl_absorpt_correction_T_min  .545
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(PLATON; Spek, 2000)'
_exptl_crystal_colour            'translucent dark orange'
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .991
_refine_diff_density_min         -.796
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8501
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          .055
_refine_ls_R_factor_gt           .038
_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^)+(0.0470P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .099
_reflns_number_gt                6568
_reflns_number_total             8501
_reflns_threshold_expression     I>2\sa(I)
_cod_data_source_file            av1069.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2011839
_cod_database_fobs_code          2011839