4'-[2-(2-Ethoxyethoxy)ethoxy]biphenyl-4-carboxylic acid: correlation between its crystalline and smectic phases
Montani, Rosana S.; Garay, Raúl O.; Cukiernik, Fabio D.; Garland, Maria T.; Baggio, Ricardo; Acta Crystallographica Section C 65 (2009) o81–o84; doi:10.1107/S0108270109001991

data_2017004
_publ_section_title
;
 4'-[2-(2-Ethoxyethoxy)ethoxy]biphenyl-4-carboxylic acid: correlation
 between its crystalline and smectic phases
;
_journal_coeditor_code           GD3269
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o81
_journal_page_last               o84
_journal_paper_doi               10.1107/S0108270109001991
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H22 O5'
_chemical_formula_moiety         'C19 H22 O5'
_chemical_formula_sum            'C19 H22 O5'
_chemical_formula_weight         330.37
_chemical_name_systematic
;
4'-[2-(2-Ethoxyethoxy)ethoxy]biphenyl-4-carboxylic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.187(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.430(7)
_cell_length_b                   7.769(2)
_cell_length_c                   8.656(2)
_cell_measurement_reflns_used    1583
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.94
_cell_measurement_theta_min      2.43
_cell_volume                     1700.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9420
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0627
_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^)+(0.1098P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                2230
_reflns_number_total             3634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3269.cif
_cod_data_source_block           I
_cod_original_cell_volume        1700.3(8)
_cod_database_code               2017004
_cod_database_fobs_code          2017004