Structural characterization, gelation ability, and energy-framework analysis of two bis(long-chain ester)-substituted 4,4'-biphenyl compounds.
Geiger, David K.; Geiger, H. Cristina; Moore, Shawn M.; Roberts, William R.; Acta crystallographica. Section C, Structural chemistry 73 (2017) 791–796; doi:10.1107/S2053229617013237

data_2311933
_publ_section_title
;
 Structural characterization, gelation ability, and energy-framework
 analysis of two bis(long-chain ester)-substituted 4,4'-biphenyl
 compounds.
;
_journal_coeditor_code           OV3098
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              791
_journal_page_last               796
_journal_paper_doi               10.1107/S2053229617013237
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C28 H38 O6'
_chemical_formula_sum            'C28 H38 O6'
_chemical_formula_weight         470.58
_chemical_name_common            BBO6-Et
_chemical_name_systematic
;
4,4'-Bis[5-(ethoxycarbonyl)pentyloxy]biphenyl
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.872(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.594(7)
_cell_length_b                   7.5344(17)
_cell_length_c                   6.5302(14)
_cell_measurement_reflns_used    1805
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      24.8750
_cell_measurement_theta_min      2.3063
_cell_volume                     1301.6(5)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2  (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7714
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.370
_refine_ls_extinction_coef       0.013(4)
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2328
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1115P)^2^+0.3294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2322
_reflns_number_gt                1374
_reflns_number_total             2328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3098sup1.cif
_cod_data_source_block           BBO6-Et
_cod_database_code               2311933
_shelx_hkl_checksum              27208
_shelx_res_checksum              45868