; Chemistry of Materials  (2002) –; doi:10.1021/cm020793j

data_4000216
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020793j
_journal_year                    2002
_chemical_formula_moiety         'C5 H16 N2 O11 S2 U1'
_chemical_formula_sum            'C5 H16 N2 O11 S2 U'
_chemical_formula_weight         582.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.998(1)
_cell_angle_beta                 79.660(1)
_cell_angle_gamma                80.6313(6)
_cell_formula_units_Z            4
_cell_length_a                   10.7537(2)
_cell_length_b                   11.4297(2)
_cell_length_c                   11.5797(2)
_cell_measurement_reflns_used    5889
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1381.5
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_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       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11531
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         5.14
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.111
_exptl_absorpt_correction_T_max  0.30
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    2.800
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1047.434
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.48
_refine_ls_goodness_of_fit_ref   0.7966
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5355
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001639
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979,
  16.8     23.5     12.4     3.20
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0560
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                5355
_reflns_number_total             6257
_reflns_threshold_expression     >3.00\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C5 H16 N2 O11 S2 U1'
_cod_database_code               4000216