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_2018799
_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          'C38 H68 Br2 O2'
_chemical_formula_moiety         'C38 H68 Br2 O2'
_chemical_formula_sum            'C38 H68 Br2 O2'
_chemical_formula_weight         716.72
_chemical_name_systematic
;
1,2-Dibromo-4,5-bis(hexadecyloxy)benzene
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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.
_cell_angle_beta                 94.136(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   50.158(5)
_cell_length_b                   8.360(3)
_cell_length_c                   9.248(3)
_cell_measurement_reflns_used    8379
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.9950
_cell_measurement_theta_min      3.5565
_cell_volume                     3867.8(19)
_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      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16641
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    2.125
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.175
_refine_ls_abs_structure_details
'Flack (1983), <b>with how many Friedel pairs?</b>'
_refine_ls_abs_structure_Flack   0.087(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6905
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0318P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                4926
_reflns_number_total             6905
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            uk3060.cif
_cod_data_source_block           III
_cod_original_cell_volume        3868(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2018799
_cod_database_fobs_code          2018799