Rigid NON- and NSN-ligand complexes of tetravalent and trivalent uranium: comparison of U-OAr(2) and U-SAr(2) bonding.
Vidjayacoumar, Balamurugan; Ilango, Sougandi; Ray, Matthew J.; Chu, Terry; Kolpin, Kristopher B.; Andreychuk, Nicholas R.; Cruz, Carlos A.; Emslie, David J. H.; Jenkins, Hilary A.; Britten, James F.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8175–8189; doi:10.1039/c2dt30247k

data_7019364
_publ_section_title
;
 Rigid NON- and NSN-ligand complexes of tetravalent and trivalent uranium:
 comparison of U-OAr(2) and U-SAr(2) bonding.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8175
_journal_page_last               8189
_journal_paper_doi               10.1039/c2dt30247k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C59 H92 Cl3 K N2 O7 U'
_chemical_formula_sum            'C59 H92 Cl3 K N2 O7 U'
_chemical_formula_weight         1324.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4562(16)
_cell_length_b                   22.380(3)
_cell_length_c                   25.144(3)
_cell_measurement_reflns_used    8868
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.87
_cell_measurement_theta_min      2.44
_cell_volume                     6446.7(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            151566
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.754
_exptl_absorpt_correction_T_max  0.8978
_exptl_absorpt_correction_T_min  0.3397
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.308(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         19639
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+1.8547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                14537
_reflns_number_total             19639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30247k.txt
_cod_data_source_block           xaucl2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7019364