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

data_4000246
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm021711u
_journal_year                    2003
_chemical_formula_moiety         ' C3 H9 F1 N1 O5 P1 U1 '
_chemical_formula_sum            'C3 H9 F N O5 P U'
_chemical_formula_weight         427.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.7173(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9288(3)
_cell_length_b                   8.1174(4)
_cell_length_c                   14.8505(9)
_cell_measurement_reflns_used    1807
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     834.9
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3264
_diffrn_reflns_theta_max         27.40
_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    19.636
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    3.398
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             718.896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.36
_refine_diff_density_min         -2.52
_refine_ls_goodness_of_fit_ref   0.9392
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1357
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000530
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
 5.80     3.63     3.20
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0924
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                1357
_reflns_number_total             1872
_reflns_threshold_expression     >3.00\s(I)
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C3 H9 F1 N1 O5 P1 U1 '
_cod_database_code               4000246