Polymorphism through Desolvation of the Solvates of a van der Waals Host
Bhattacharya, Suman; Saha, Binoy K.; Crystal Growth & Design 13 (2013) 606–; doi:10.1021/cg301269d

data_4507197
_publ_section_title
;
 Polymorphism through Desolvation of the Solvates of a van der Waals Host
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              606
_journal_paper_doi               10.1021/cg301269d
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C33 H36 O3, 2.5(C6 H6)'
_chemical_formula_sum            'C48 H51 O3'
_chemical_formula_weight         675.89
_chemical_name_common            1H-BEN
_chemical_name_systematic
;
2,4,6-Triethyl-1,3,5-trisphenoxymethylbenzene , benzene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2012-02-11
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                118.504(13)
_cell_angle_beta                 95.590(10)
_cell_angle_gamma                96.917(9)
_cell_formula_units_Z            2
_cell_length_a                   12.8664(14)
_cell_length_b                   13.2172(16)
_cell_length_c                   13.723(2)
_cell_measurement_reflns_used    2432
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2827
_cell_measurement_theta_min      2.6270
_cell_volume                     2003.6(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details
;
  1 omega  -29.00   10.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -80.0000   86.0000 39

  2 omega  -11.00   83.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803   77.0000   60.0000 94

  3 omega  -50.00  -24.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  -77.0000 -180.0000 26

  4 omega  -47.00   49.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  -77.0000 -150.0000 96

  5 omega  -49.00  -24.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  -77.0000  -60.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0412770000
_diffrn_orient_matrix_UB_12      0.0303847000
_diffrn_orient_matrix_UB_13      -0.0021414000
_diffrn_orient_matrix_UB_21      0.0256316000
_diffrn_orient_matrix_UB_22      0.0491038000
_diffrn_orient_matrix_UB_23      0.0523865000
_diffrn_orient_matrix_UB_31      0.0287651000
_diffrn_orient_matrix_UB_32      0.0231889000
_diffrn_orient_matrix_UB_33      -0.0287786000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         2.63
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         10981
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                4276
_reflns_number_total             10981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301269d_si_001.cif
_cod_data_source_block           1H-BEN
_cod_database_code               4507197