A third blind test of crystal structure prediction
Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Della Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C.; Bazterra, V. E.; Ferraro, M. B.; Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C.; Pantelides, C. C.; Karamertzanis, P. G.; Price, S. L.; Lewis, T. C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.; Acta Crystallographica Section B 61 (2005) 511–527; doi:10.1107/S0108768105016563

data_2100165
_publ_section_title
;
 A third blind test of crystal structure prediction
;
_journal_coeditor_code           DE5014
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              511
_journal_page_last               527
_journal_paper_doi               10.1107/S0108768105016563
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         ' C9 H9 N3 O5 '
_chemical_formula_sum            'C9 H9 N3 O5'
_chemical_formula_weight         239.19
_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'
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 99.1624(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5693(4)
_cell_length_b                   4.85310(10)
_cell_length_c                   17.2663(5)
_cell_measurement_reflns_used    2364
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1039.81(5)
_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
;
 SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4326
_diffrn_reflns_theta_full        26.915
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_min         5.227
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' pale yellow '
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             496.000
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.24
_refine_ls_goodness_of_fit_ref   1.0388
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1497
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000200
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 p=P(6)*max(Fo^2,0) + (1-P(6))Fc^2
 Method = SHELXL 97 (Sheldrick, 1997)
 W = 1. / [Sigma^2(F*)+(P(1)p)^2+P(2)p+P(4)+P(5)Sin(theta) ]
 P(i) are:
 0.328E-01 0.500 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0837
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                1497
_reflns_number_total             2357
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            de5014sup1.cif
_cod_data_source_block           X
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C9 H9 N3 O5 '
_cod_database_code               2100165