; Chemistry of Materials  (2003) –; doi:10.1021/cm021711u

data_4000249
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm021711u
_journal_year                    2003
_chemical_formula_moiety         ' C34 H23 N2 O17 P4 U2.50 '
_chemical_formula_sum            'C32 H23 N2 O17 P4 U2.5'
_chemical_formula_weight         1422.51
_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                64.2307(6)
_cell_angle_beta                 70.2105(7)
_cell_angle_gamma                84.136(1)
_cell_formula_units_Z            2
_cell_length_a                   11.4732(2)
_cell_length_b                   14.9097(2)
_cell_length_c                   15.4480(3)
_cell_measurement_reflns_used    9460
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2236.1
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.985
_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       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18352
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    9.244
_exptl_absorpt_correction_T_max  0.40
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1254.674
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.18
_refine_diff_density_min         -1.51
_refine_ls_goodness_of_fit_ref   0.7593
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8094
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001563
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979,
 23.1     35.0     20.8     8.10     2.30
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0881
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                8094
_reflns_number_total             10139
_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_formula_sum        ' C32 H23 N2 O17 P4 U2.50 '
_cod_database_code               4000249