<i>N</i>,<i>N</i>'-Diphenylnaphthalene-1,4-dicarboxamide dimethylacetamide disolvate
Ming-Qi Li; Lin-Hai Jing; Acta Crystallographica Section E 62 (2006) o3877–o3878; doi:10.1107/S1600536806031874

data_2210169
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Diphenylnaphthalene-1,4-dicarboxamide
 dimethylacetamide disolvate
;
_journal_coeditor_code           CI2142
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3877
_journal_page_last               o3878
_journal_paper_doi               10.1107/S1600536806031874
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C24 H18 N2 O2, 2C4 H9 N O'
_chemical_formula_moiety         'C24 H18 N2 O2, 2C4 H9 N O'
_chemical_formula_sum            'C32 H36 N4 O4'
_chemical_formula_weight         540.65
_chemical_name_systematic
;
N,N'-Diphenylnaphthalene-1,4-dicarboxamide dimethylacetamide disolvate
;
_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                 108.1730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3070(3)
_cell_length_b                   20.1236(6)
_cell_length_c                   12.1210(4)
_cell_measurement_reflns_used    22278
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.02
_cell_volume                     2852.16(15)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27820
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.429
_refine_ls_extinction_coef       0.0086(11)
_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   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6539
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0436
_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^)+(0.076P)^2^+0.58P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                5513
_reflns_number_total             6539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2142.cif
_cod_data_source_block           I
_cod_original_cell_volume        2852.16(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210169
_cod_database_fobs_code          2210169