Isostructurality in the Guest Free Forms and in the Clathrates of 1,3,5-Triethyl-2,4,6-tris(4-halophenoxy)methylbenzenes
Bhattacharya, Suman; Saha, Binoy K.; Crystal Growth & Design 12 (2012) 169–; doi:10.1021/cg2009144

data_4502801
_publ_section_title
;
 Isostructurality in the Guest Free Forms and in the Clathrates of
 1,3,5-Triethyl-2,4,6-tris(4-halophenoxy)methylbenzenes
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              169
_journal_paper_doi               10.1021/cg2009144
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C41 H43 Br3 O3, C8 H10'
_chemical_formula_sum            'C41 H43 Br3 O3'
_chemical_formula_weight         823.48
_chemical_name_common            '1Br, o-xylene'
_chemical_name_systematic
;
1,3,5-triethyl-2,4,6-tris(4-bromophenoxy)methylbenzene, o-xylene
;
_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             2011-09-21
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_cell_angle_alpha                94.363(10)
_cell_angle_beta                 104.129(9)
_cell_angle_gamma                90.268(8)
_cell_formula_units_Z            2
_cell_length_a                   9.7102(8)
_cell_length_b                   13.2482(14)
_cell_length_c                   15.465(2)
_cell_measurement_reflns_used    2205
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3512
_cell_measurement_theta_min      2.6818
_cell_volume                     1923.1(4)
_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
;
XL, 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 0.997
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_details
;
  1 omega  -21.00    8.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3397 -100.0000 -139.0000 29

  2 omega  -11.00   88.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803   77.0000   60.0000 99

  3 omega  -51.00   39.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  -77.0000 -180.0000 90

  4 omega   70.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  179.0000 -180.0000 25

  5 omega   51.00   87.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803   37.0000 -120.0000 36

  6 omega   -8.00   20.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803   77.0000 -180.0000 28

  7 omega   45.00   73.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  179.0000   30.0000 28

  8 omega  -48.00   49.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9803  -77.0000  -60.0000 97
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0717414000
_diffrn_orient_matrix_UB_12      0.0136874000
_diffrn_orient_matrix_UB_13      0.0027617000
_diffrn_orient_matrix_UB_21      -0.0077745000
_diffrn_orient_matrix_UB_22      -0.0199354000
_diffrn_orient_matrix_UB_23      -0.0448601000
_diffrn_orient_matrix_UB_31      -0.0216776000
_diffrn_orient_matrix_UB_32      0.0479588000
_diffrn_orient_matrix_UB_33      -0.0152047000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_av_unetI/netI     0.3066
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16333
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         2.69
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.182
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.420
_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            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0038(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         10655
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.3570
_refine_ls_R_factor_gt           0.1058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1159P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.3506
_reflns_number_gt                2113
_reflns_number_total             10655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2009144_si_001.cif
_cod_data_source_block           1Br.o-xylene
_cod_database_code               4502801