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_7053942
_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 Br3 O3, C4 H8 O2'
_chemical_formula_sum            'C37 H41 Br3 O5'
_chemical_formula_weight         805.43
_chemical_name_common            'Br-ea, 262 K'
_chemical_name_systematic
;
2,4,6-triethyl-1,3,5-tris(4-bromophenoxy)methylbenzene, ethyl acetate 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_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                111.204(6)
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_cell_angle_gamma                90.304(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7760(5)
_cell_length_b                   13.3875(7)
_cell_length_c                   14.9897(10)
_cell_measurement_reflns_used    3610
_cell_measurement_temperature    262(2)
_cell_measurement_theta_max      29.1657
_cell_measurement_theta_min      3.6945
_cell_volume                     1826.4(2)
_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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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_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      262(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0453634000
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_diffrn_orient_matrix_UB_13      0.0190808000
_diffrn_orient_matrix_UB_21      0.0094809000
_diffrn_orient_matrix_UB_22      -0.0104687000
_diffrn_orient_matrix_UB_23      0.0429783000
_diffrn_orient_matrix_UB_31      0.0559574000
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_diffrn_orient_matrix_UB_33      -0.0192872000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_number            24831
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         3.70
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67157
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_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8539
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0632
_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^)+(0.1084P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2057
_reflns_number_gt                4636
_reflns_number_total             8539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01395b_2.txt
_cod_data_source_block           Br-ea-262K
_cod_original_cell_volume        1826.44(18)
_cod_database_code               7053942