The effect of temperature on interhalogen interactions in a series of isostructural organic systems
Saraswatula, Viswanadha G.; Saha, Binoy K.; New Journal of Chemistry 38 (2014) 897–; doi:10.1039/c3nj01395b

data_7053914
_publ_section_title
;
 The effect of temperature on interhalogen interactions in a series of
 isostructural organic systems
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              897
_journal_paper_doi               10.1039/c3nj01395b
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C33 H33 Cl3 O3'
_chemical_formula_sum            'C33 H33 Cl3 O3'
_chemical_formula_weight         583.94
_chemical_name_common            'Cl-gf, 118 K'
_chemical_name_systematic
;
2,4,6-triethyl-1,3,5-tris(4-chlorophenoxy)methylbenzene 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
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_cell_angle_alpha                90.00
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_cell_formula_units_Z            8
_cell_length_a                   19.0393(3)
_cell_length_b                   13.3551(2)
_cell_length_c                   24.7011(5)
_cell_measurement_reflns_used    21222
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      29.1675
_cell_measurement_theta_min      3.8013
_cell_volume                     5896.79(19)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      118(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_22      0.0027207000
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_diffrn_orient_matrix_UB_33      0.0136066000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_theta_min         3.81
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95904
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.316
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_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.6
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_refine_diff_density_max         0.864
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     709
_refine_ls_number_reflns         14417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+3.4038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                10836
_reflns_number_total             14417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01395b.txt
_cod_data_source_block           Cl-gf-118K
_cod_original_cell_volume        5896.77(17)
_cod_database_code               7053914