; Chemistry of Materials  (2004) –; doi:

data_4000357
_journal_name_full               'Chemistry of Materials'
_journal_year                    2004
_chemical_formula_moiety         'C15 H19 N5 O10'
_chemical_formula_sum            'C15 H19 N5 O10'
_chemical_formula_weight         429.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.942(1)
_cell_angle_gamma                90
_cell_formula_units_Z            0
_cell_length_a                   11.8366(3)
_cell_length_b                   25.055(1)
_cell_length_c                   13.3242(3)
_cell_measurement_reflns_used    386
_cell_measurement_temperature    120
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     3851.0781(3)
_computing_cell_refinement
;
 Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
 COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
 Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_structure_solution
;
 SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14038
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1792.425
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.68
_refine_ls_goodness_of_fit_ref   0.9826
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3008
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.012798
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Tukey and Prince
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
 4.05 -0.554 2.16
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0723
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -18
_reflns_number_gt                3008
_reflns_number_total             5671
_reflns_threshold_expression     >3.50\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      'C 2/c'
_cod_database_code               4000357