Relative influence of noncovalent interactions on the melting points of a homologous series of 1,2-dibromo-4,5-dialkoxybenzenes
Fonrouge, Ana; Cecchi, Florencia; Alborés, Pablo; Baggio, Ricardo; Cukiernik, Fabio D.; Acta Crystallographica Section C 69 (2013) 204–208; doi:10.1107/S0108270113002485

data_2018798
_publ_section_title
;
 Relative influence of noncovalent interactions on the melting points of a
 homologous series of 1,2-dibromo-4,5-dialkoxybenzenes
;
_journal_coeditor_code           UK3060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              204
_journal_page_last               208
_journal_paper_doi               10.1107/S0108270113002485
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H44 Br2 O2'
_chemical_formula_moiety         'C26 H44 Br2 O2'
_chemical_formula_sum            'C26 H44 Br2 O2'
_chemical_formula_weight         548.43
_chemical_name_systematic
;
1,2-Dibromo-4,5-bis(decyloxy)benzene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.216(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   67.0788(15)
_cell_length_b                   4.47170(10)
_cell_length_c                   18.2399(4)
_cell_measurement_reflns_used    11243
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.12
_cell_volume                     5366.7(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Gemini S Ultra CCD area-detector'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       82
_diffrn_reflns_limit_h_min       -82
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28792
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.670
_refine_diff_density_min         -0.953
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0692
_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^)+(0.0236P)^2^+122.7172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1844
_reflns_number_gt                4981
_reflns_number_total             5387
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            uk3060.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018798
_cod_database_fobs_code          2018798