Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test
Day, Graeme M.; Cooper, Timothy G.; Cruz-Cabeza, Aurora J.; Hejczyk, Katarzyna E.; Ammon, Herman L.; Boerrigter, Stephan X. M.; Tan, Jeffrey S.; Della Valle, Raffaele G.; Venuti, Elisabetta; Jose, Jovan; Gadre, Shridhar R.; Desiraju, Gautam R.; Thakur, Tejender S.; van Eijck, Bouke P.; Facelli, Julio C.; Bazterra, Victor E.; Ferraro, Marta B.; Hofmann, Detlef W. M.; Neumann, Marcus A.; Leusen, Frank J. J.; Kendrick, John; Price, Sarah L.; Misquitta, Alston J.; Karamertzanis, Panagiotis G.; Welch, Gareth W. A.; Scheraga, Harold A.; Arnautova, Yelena A.; Schmidt, Martin U.; van de Streek, Jacco; Wolf, Alexandra K.; Schweizer, Bernd; Acta Crystallographica Section B Structural Science 65 (2009) 107–125; doi:10.1107/S0108768109004066

data_2105703
_publ_section_title
;
 Significant progress in predicting the crystal structures of small
 organic molecules -- a report on the fourth blind test
;
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section B Structural Science'
_journal_page_first              107
_journal_page_last               125
_journal_paper_doi               10.1107/S0108768109004066
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'C6 H2 Br2 Cl F'
_chemical_formula_weight         288.35
_chemical_name_systematic
;
2,6-dibromo-1-chloro-4-fluorobenzene
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.636(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8943(5)
_cell_length_b                   13.5109(17)
_cell_length_c                   14.4296(17)
_cell_measurement_reflns_used    2210
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.8
_cell_volume                     757.69(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART area detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3351
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        'less than 1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.981
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Shekdrick, 1996; Blessing, 1995
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.635
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.062P)^2^+0.024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                1011
_reflns_number_total             1091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bk5081sup1.cif
_cod_data_source_block           expt_XIII
_cod_depositor_comments
;
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_sg_symbol_H-M      P2(1)/c
_cod_database_code               2105703