Chalcone and its hydroxobromo derivative: a 1:1 mixed crystal containing chalcone and 2-bromo-3-hydroxy-1-(4-methylphenyl)-3-[4-(methylsulfanyl)phenyl]propan-1-one
Ray J. Butcher; Yathirajan, H. S.; Mithun, A.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 62 (2006) o2350–o2352; doi:10.1107/S1600536806017508

data_2209167
_publ_section_title
;Chalcone and its hydroxobromo derivative: a 1:1 mixed crystal containing
 chalcone and
 2-bromo-3-hydroxy-1-(4-methylphenyl)-3-[4-(methylsulfanyl)phenyl]propan-1-one
;
_journal_coeditor_code           GH2001
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2350
_journal_page_last               o2352
_journal_paper_doi               10.1107/S1600536806017508
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H17 Br O2 S , C17 H16 O S'
_chemical_formula_moiety         'C17 H17 Br O2 S , C17 H16 O S'
_chemical_formula_sum            'C34 H33 Br O3 S2'
_chemical_formula_weight         633.63
_chemical_name_systematic
;chalcone--
2-bromo-3-hydroxy-1-(4-methylphenyl)-3-[4-(methylthio)phenyl]propan-1-one
 (1:1)
co-crystal
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                97.173(3)
_cell_angle_beta                 98.157(2)
_cell_angle_gamma                104.125(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5026(15)
_cell_length_b                   11.4926(17)
_cell_length_c                   13.1326(19)
_cell_measurement_reflns_used    5693
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.34
_cell_volume                     1500.5(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26944
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         7025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0705P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                5636
_reflns_number_total             7025
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gh2001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2209167