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_4507192
_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'
_chemical_formula_sum            'C33 H36 O3'
_chemical_formula_weight         480.62
_chemical_name_common            1H-Form-II
_chemical_name_systematic
;
2,4,6-Triethyl-1,3,5-trisphenoxymethylbenzene 
;
_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             2012-02-10
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                89.651(7)
_cell_angle_beta                 71.309(8)
_cell_angle_gamma                62.366(10)
_cell_formula_units_Z            4
_cell_length_a                   13.9797(15)
_cell_length_b                   14.1323(14)
_cell_length_c                   17.0214(14)
_cell_measurement_reflns_used    6165
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1873
_cell_measurement_theta_min      2.7797
_cell_volume                     2781.1(6)
_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      298(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -47.00   48.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000 -150.0000 95

  2 omega   22.00   50.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000 -120.0000 28

  3 omega  -47.00   31.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000  120.0000 78

  4 omega  -39.00  -14.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000  -30.0000 25

  5 omega   13.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397   77.0000  -30.0000 38

  6 omega   -9.00   38.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803   77.0000   90.0000 47

  7 omega   -9.00   73.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803   77.0000  -30.0000 82

  8 omega  -94.00  -32.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  179.0000  -60.0000 62

  9 omega  -90.00  -14.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397  -37.0000   60.0000 76

 10 omega  -11.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803   77.0000 -150.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0579081000
_diffrn_orient_matrix_UB_12      -0.0412403000
_diffrn_orient_matrix_UB_13      -0.0091116000
_diffrn_orient_matrix_UB_21      0.0180964000
_diffrn_orient_matrix_UB_22      0.0208475000
_diffrn_orient_matrix_UB_23      -0.0364864000
_diffrn_orient_matrix_UB_31      0.0087132000
_diffrn_orient_matrix_UB_32      0.0341126000
_diffrn_orient_matrix_UB_33      0.0239931000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_unetI/netI     0.1687
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30425
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.973
_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    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         9807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.2064
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                3573
_reflns_number_total             9807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301269d_si_001.cif
_cod_data_source_block           1H-Form-II
_cod_original_cell_volume        2781.1(5)
_cod_database_code               4507192