<i>N</i>,<i>N</i>'-Bis(2-hydroxyphenyl)naphthalene-1,4-dicarboxamide dimethyl sulfoxide solvate
Lin-Hai Jing; Huan-Xia Zhang; Shao-Jin Gu; Acta Crystallographica Section E 62 (2006) o4583–o4584; doi:10.1107/S160053680603786X

data_2210552
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2-hydroxyphenyl)naphthalene-1,4-dicarboxamide
 dimethyl sulfoxide solvate
;
_journal_coeditor_code           CI2173
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4583
_journal_page_last               o4584
_journal_paper_doi               10.1107/S160053680603786X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C24 H18 N2 O4, C2 H6 O S'
_chemical_formula_moiety         'C24 H18 N2 O4, C2 H6 O S'
_chemical_formula_sum            'C26 H24 N2 O5 S'
_chemical_formula_weight         476.53
_chemical_name_systematic
;
N,N'-Bis(2-hydroxyphenyl)naphthalene-1,4-dicarboxamide
dimethyl sulfoxide solvate
;
_space_group_IT_number           2
_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                109.7960(10)
_cell_angle_beta                 98.1570(10)
_cell_angle_gamma                91.3690(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5769(3)
_cell_length_b                   9.6804(2)
_cell_length_c                   13.0811(3)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     1126.14(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11181
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.9411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.269
_refine_ls_extinction_coef       0.0088(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0566P)^2^+0.38P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                4544
_reflns_number_total             5129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2173.cif
_cod_data_source_block           I
_cod_database_code               2210552
_cod_database_fobs_code          2210552