5-Methyl-1,3-phenylene bis[5-(dimethylamino)naphthalene-1-sulfonate]: crystal structure and DFT calculations
Duangthongyou, Tanwawan; Rattanakam, Ramida; Chainok, Kittipong; Suramitr, Songwut; Tuntulani, Thawatchai; Wannalerse, Boontana; Acta Crystallographica Section E 75 (2019) 1079–1083; doi:10.1107/S2056989019009058

data_2242996
_publ_section_title
;
 5-Methyl-1,3-phenylene bis[5-(dimethylamino)naphthalene-1-sulfonate]:
 crystal structure and DFT calculations
;
_journal_coeditor_code           SJ5573
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1079
_journal_page_last               1083
_journal_paper_doi               10.1107/S2056989019009058
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C31 H30 N2 O6 S2'
_chemical_formula_moiety         'C31 H30 N2 O6 S2'
_chemical_formula_sum            'C31 H30 N2 O6 S2'
_chemical_formula_weight         590.69
_chemical_name_systematic
;
5-Methyl-1,3-phenylene bis[5-(dimethylamino)naphthalene-1-sulfonate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           olex2
_cell_angle_alpha                90
_cell_angle_beta                 114.8680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5072(6)
_cell_length_b                   12.3504(5)
_cell_length_c                   16.3017(5)
_cell_measurement_reflns_used    8490
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.368
_cell_measurement_theta_min      3.009
_cell_volume                     2832.62(18)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX CCD (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>, 2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18169
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         3.008
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+1.5124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                2437
_reflns_number_total             2857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5573sup1.cif
_cod_data_source_block           I
_cod_database_code               2242996
_cod_database_fobs_code          2242996
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.911