η2-Sulfenamido complexes of uranium †
Danopoulos, Andreas A.; Hankin, Danielle M.; Cafferkey, Sean M.; Hursthouse, Michael B.; Journal of the Chemical Society, Dalton Transactions  (2000) 1613–; doi:10.1039/b000304m

data_7009365
_publ_section_title
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 \h2-Sulfenamido complexes of uranium&#x200A;&#x2020;
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_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1613
_journal_paper_doi               10.1039/b000304m
_journal_year                    2000
_chemical_formula_sum            'C40 H56 N4 S4 U'
_chemical_formula_weight         959.16
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.287(4)
_cell_length_b                   18.278(35)
_cell_length_c                   20.606(15)
_cell_measurement_temperature    293(2)
_cell_volume                     4251(9)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1704
_diffrn_reflns_av_sigmaI/netI    0.8348
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12265
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    3.887
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.369
_refine_ls_goodness_of_fit_obs   0.682
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      0.384
_refine_ls_restrained_S_obs      0.713
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_obs          0.0497
_refine_ls_shift/esd_max         1.627
_refine_ls_shift/esd_mean        0.163
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1343
_refine_ls_wR_factor_obs         0.0804
_reflns_number_observed          968
_reflns_number_total             6162
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000304m.txt
_cod_data_source_block           s92
_cod_depositor_comments
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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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4251.1(88)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7009365