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_7009367
_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            'C30 H44 Br N S U'
_chemical_formula_weight         768.66
_chemical_name_systematic
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 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 103.74(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.724(4)
_cell_length_b                   17.377(15)
_cell_length_c                   18.196(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2987(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.771
_diffrn_measured_fraction_theta_max 0.771
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.2232
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8557
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    6.860
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.429
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.601
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.600
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          7.940
_refine_ls_shift/su_mean         0.204
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc 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_gt          0.0672
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                2044
_reflns_number_total             4050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000304m.txt
_cod_data_source_block           s92-3
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009367