Polymorphs and co-crystals of haloprogin: an antifungal agent
Baldrighi, Michele; Bartesaghi, Davide; Cavallo, Gabriella; Chierotti, Michele R.; Gobetto, Roberto; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; CrystEngComm 16 (2014) 5897–; doi:10.1039/c4ce00367e

data_7214513
_publ_section_title
;
 Polymorphs and co-crystals of haloprogin: an antifungal agent
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5897
_journal_paper_doi               10.1039/c4ce00367e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C9 H4 Cl3 I O'
_chemical_formula_sum            'C9 H4 Cl3 I O'
_chemical_formula_weight         361.37
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.181(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.173(2)
_cell_length_b                   7.6870(7)
_cell_length_c                   13.8308(13)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.82
_cell_volume                     2226.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL-97
_computing_structure_refinement
'SHELXL-97 (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)'
_computing_structure_solution
'SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15765
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.86
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    3.558
_exptl_absorpt_correction_T_max  0.6348
_exptl_absorpt_correction_T_min  0.4138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+5.6488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                3174
_reflns_number_total             3779
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4ce00367e2.cif
_cod_data_source_block           db02_b
_cod_depositor_comments
'Adding full bibliography for 7214510--7214515.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214513