Crystal structure of <i>N</i>,<i>N</i>'-bis[2-((benzyl){[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-dichlorobenzene trisolvate
Claudio-Catalán, Miguel Ángel; Medrano, Felipe; Tlahuext, Hugo; Godoy-Alcántar, Carolina; Acta Crystallographica Section E 72 (2016) 1503–1508; doi:10.1107/S2056989016015188

data_2241860
_publ_section_title
;
 Crystal structure of
 <i>N</i>,<i>N</i>'-bis[2-((benzyl){[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide
 1,2-dichlorobenzene trisolvate
;
_journal_coeditor_code           ZS2369
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1503
_journal_page_last               1508
_journal_paper_doi               10.1107/S2056989016015188
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C56 H50 N6 O8 S2, 3C6 H4 Cl2'
_chemical_formula_moiety         'C56 H50 N6 O8 S2, 3(C6 H4 Cl2)'
_chemical_formula_sum            'C74 H62 Cl6 N6 O8 S2'
_chemical_formula_weight         1440.11
_chemical_melting_point_gt       516
_chemical_melting_point_lt       517
_chemical_name_systematic
;<i>N</i>,<i>N</i>'-Bis[2-((benzyl){[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-dichlorobenzene
trisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                110.9544(12)
_cell_angle_beta                 96.2760(11)
_cell_angle_gamma                103.5159(10)
_cell_formula_units_Z            2
_cell_length_a                   12.17737(14)
_cell_length_b                   17.2876(2)
_cell_length_c                   17.8916(2)
_cell_measurement_reflns_used    29431
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.6380
_cell_measurement_theta_min      2.8690
_cell_volume                     3341.92(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.0769
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device
'Oxford Diffraction CCD-detector diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54279
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.030
_diffrn_reflns_theta_min         2.706
_exptl_absorpt_coefficient_mu    3.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       prism
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         13086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+1.4060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                11914
_reflns_number_total             13086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2369sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3341.91(8)
_cod_database_code               2241860
_cod_database_fobs_code          2241860