4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide–1,4-diazabicyclo[2.2.2]octane (2/1)
Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T.; Acta Crystallographica Section E 69 (2013) o1615–; doi:10.1107/S1600536813027037

data_2240481
_publ_section_title
;
 4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide--1,4-diazabicyclo[2.2.2]octane
 (2/1)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1615
_journal_paper_doi               10.1107/S1600536813027037
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C12 H14 N4 O2 S, C6 H12 N2'
_chemical_formula_moiety         '2(C12 H14 N4 O2 S), C6 H12 N2'
_chemical_formula_sum            'C30 H40 N10 O4 S2'
_chemical_formula_weight         668.84
_chemical_name_systematic
'4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide--1,4-diazabicyclo[2.2.2]octane (2/1)'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.488(3)
_cell_length_b                   9.7886(11)
_cell_length_c                   12.2163(13)
_cell_measurement_reflns_used    11130
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.2450
_cell_measurement_theta_min      2.0806
_cell_volume                     3167.4(6)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC12\K/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7965
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+2.7774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                3264
_reflns_number_total             3616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2652sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C15 H20 N5 O2 S'
_cod_original_formula_weight         334.42
_cod_original_formula_moiety         'C12 H14 N4 O2 S, 0.5(C6 H12 N2)'
_cod_original_formula_iupac          'C12 H14 N4 O2 S, 0.5C6 H12 N2'
_cod_original_formula_units_Z            8
_cod_database_code               2240481
_cod_database_fobs_code          2240481
_cod_duplicate_entry 2238795