A rare uranium(III) complex of a tripodal aromatic amine and its lanthanum analogue
Wietzke, Raphaël; Mazzanti, Marinella; Latour, Jean-Marc; Pécaut, Jacques; Journal of the Chemical Society, Dalton Transactions  (1998) 4087–; doi:10.1039/a807921h

data_7702358
_publ_section_title
;
 A rare uranium(III) complex of a tripodal aromatic amine and its
 lanthanum analogue
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4087
_journal_paper_doi               10.1039/a807921h
_journal_year                    1998
_chemical_formula_sum            'C38 H32 I3 N8 U'
_chemical_formula_weight         1219.45
_chemical_name_common            '[U(tbpa)I2]IPy'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7361(19)
_cell_length_b                   17.951(4)
_cell_length_c                   22.436(5)
_cell_measurement_reflns_used    8030
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     3903.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    6.570
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.306
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     451
_refine_ls_number_reflns         6901
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_refine_ls_R_factor_all          0.0889
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_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                4626
_reflns_number_total             6901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            807921h.txt
_cod_data_source_block           U(tbpa)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3903.0(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7702358