Face-to-Face Stacking in Sulfonamide Based Bis-ethylene Bridged Heteroaromatic Dimers
Kumar, Ranjeet; Rai, Sunil Kumar; Singh, Praveen; Gaurav, Archana; Yadav, Pratima; Khanna, Ranjana S.; Gupta, Hariom; Tewari, Ashish Kumar; RSC Adv.  (2015) –; doi:10.1039/C5RA12230A

data_7223080
_publ_section_title
;
 Face-to-Face Stacking in Sulfonamide Based Bis-ethylene Bridged
 Heteroaromatic Dimers
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA12230A
_journal_year                    2015
_chemical_formula_moiety         '2(C45 H35 N7 O4 S), C3 H7 O, C H3'
_chemical_formula_sum            'C94 H80 N14 O9 S2'
_chemical_formula_weight         1613.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-21 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.074(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8236(5)
_cell_length_b                   27.0693(15)
_cell_length_c                   32.9799(19)
_cell_measurement_reflns_used    3291
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8682
_cell_measurement_theta_min      3.0040
_cell_volume                     8747.8(8)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Mercurry version 3.5'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXL-2013
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.1506
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40599
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.010
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0004(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         17951
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.2562
_refine_ls_R_factor_gt           0.1122
_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^)+(0.1932P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2911
_refine_ls_wR_factor_ref         0.3922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6642
_reflns_number_total             17951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra12230a2.cif
_cod_data_source_block           2a
_cod_database_code               7223080
_audit_block_doi                 10.5517/cc1jx0n3
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.947
_shelx_res_checksum              2207