Crystal structure of 5,5'-bis(dimethylamino)-<i>N</i>,<i>N</i>'-(3-methyl-3-azapentane-1,5-diyl)di(naphthalene-1-sulfonamide)
Horne, Toyketa V.; Haque, Syed A.; Barton, Adrianne; Hossain, Md. Alamgir; Acta Crystallographica Section E 71 (2015) o959–o960; doi:10.1107/S2056989015021714

data_2241349
_publ_section_title
;
 Crystal structure of
 5,5'-bis(dimethylamino)-<i>N</i>,<i>N</i>'-(3-methyl-3-azapentane-1,5-diyl)di(naphthalene-1-sulfonamide)
;
_journal_coeditor_code           DS2245
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o959
_journal_page_last               o960
_journal_paper_doi               10.1107/S2056989015021714
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C29 H37 N5 O4 S2'
_chemical_formula_sum            'C29 H37 N5 O4 S2'
_chemical_formula_weight         583.75
_chemical_name_systematic
5,5'-Bis(dimethylamino)-<i>N</i>,<i>N</i>'-(3-methyl-3-azapentane-1,5-diyl)di(naphthalene-1-sulfonamide)
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                107.8976(7)
_cell_angle_beta                 90.3662(8)
_cell_angle_gamma                113.7328(7)
_cell_formula_units_Z            2
_cell_length_a                   10.5216(5)
_cell_length_b                   11.3826(5)
_cell_length_c                   13.9579(6)
_cell_measurement_reflns_used    5579
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.26
_cell_volume                     1439.90(11)
_computing_cell_refinement
;
SAINT (Bruker, 1998)
;
_computing_data_collection
;
APEX2 (Bruker, 1998)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13576
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         1.550
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.706
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7004
_refine_ls_number_restraints     655
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0660P)^2^+0.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                5916
_reflns_number_total             7004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ds2245sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1439.89(11)
_cod_database_code               2241349
_cod_database_fobs_code          2241349
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.964
_shelx_hkl_checksum              87736
_shelx_res_checksum              53530