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_2100166
_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         ' C3 H7 N1 '
_chemical_formula_sum            'C3 H7 N'
_chemical_formula_weight         57.10
_chemical_melting_point          190
_chemical_name_systematic
;
azetidine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 117.469(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.507(3)
_cell_length_b                   9.122(3)
_cell_length_c                   9.790(3)
_cell_measurement_reflns_used    1395
_cell_measurement_temperature    170
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     753.3(4)
_computing_cell_refinement
;
 SAINT (Siemens ,1995)
;
_computing_data_collection
;
 SMART (Siemens, 1993)
;
_computing_data_reduction
;
 SAINT (Siemens ,1995)
;
_computing_molecular_graphics
;
 CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
 CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
 CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
 SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type
;
Bruker SMART APEX diffractometer equipped with an Oxford
Cryosystems low-temperature device and an OHCD laser-assisted
crystallisation device (Scientific Consulting, Essen, Germany).
;
_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  0.04
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4625
_diffrn_reflns_theta_full        27.140
_diffrn_reflns_theta_max         28.720
_diffrn_reflns_theta_min         2.415
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Siemens, 1996)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' cylinder '
_exptl_crystal_F_000             256.000
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.66
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       22.E1(2)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0092
_refine_ls_hydrogen_treatment
;
The positional parameters of the hydrogen atoms were restrained
subject to the restraint that all chemically equivalent bond
lengths and angles were similar. Two overall isotropic
displacement parameters were refined for the methylene
and amino hydrogen atoms.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1797
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.003412
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Prince-modified Chebychev polynomial,
(Carruthers & Watkin, 1979)
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
 57.9 95.3 55.5 21.3 4.03
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1661
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                1075
_reflns_number_total             1797
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            de5014sup1.cif
_cod_data_source_block           XI
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        753.2(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        ' C3 H7 N1 '
_cod_database_code               2100166