5-(Naphthalen-1-yl)isophthalic acid–dimethyl sulfoxide–water (2/1/2)
Vetter, Antje; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section E 69 (2013) o912–o913; doi:10.1107/S1600536813012361

data_2238100
_publ_section_title
;
 5-(Naphthalen-1-yl)isophthalic acid--dimethyl sulfoxide--water (2/1/2)
;
_journal_coeditor_code           YK2092
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o912
_journal_page_last               o913
_journal_paper_doi               10.1107/S1600536813012361
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C18 H12 O4, C2 H6 O S, 2H2 O'
_chemical_formula_moiety         '2(C18 H12 O4), C2 H6 O S, 2(H2 O)'
_chemical_formula_sum            'C19 H17 O5.5 S0.5'
_chemical_formula_weight         349.36
_chemical_name_systematic
;
5-(Naphthalen-1-yl)isophthalic acid--dimethyl sulfoxide--water (2/1/2)
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.780(3)
_cell_angle_beta                 95.669(3)
_cell_angle_gamma                90.028(3)
_cell_formula_units_Z            4
_cell_length_a                   6.6842(4)
_cell_length_b                   9.6173(6)
_cell_length_c                   25.4682(15)
_cell_measurement_reflns_used    8379
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.20
_cell_volume                     1620.82(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker Kappa APEXII CCD diffractometer
;
_diffrn_measurement_method       '\f and \w 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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39842
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.292
_refine_ls_abs_structure_details 'Flack (1983), 7387 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         15284
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0447P)^2^+0.2447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                12600
_reflns_number_total             15284
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2092.cif
_cod_data_source_block           I
_cod_database_code               2238100
_cod_database_fobs_code          2238100