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_7223077
_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         'C41 H37 N5 O4 S'
_chemical_formula_sum            'C41 H37 N5 O4 S'
_chemical_formula_weight         695.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc13cr8h
_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                 94.364(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2384(11)
_cell_length_b                   7.5985(5)
_cell_length_c                   29.120(2)
_cell_measurement_reflns_used    1512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2297
_cell_measurement_theta_min      3.1541
_cell_volume                     3582.6(4)
_computing_cell_refinement       'CAPro Agilent Tech,Version 1.171.34.49'
_computing_data_collection       'CAPro Agilent Tech,Version 1.171.34.49'
_computing_data_reduction        'CAPro Agilent Tech,Version 1.171.34.49'
_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    'CAPro Agilent Tech,Version 1.171.34.49'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       solid
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            17773
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.016
_diffrn_reflns_theta_min         3.026
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.93741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CAPro Agilent Tech,Version 1.171.34.49'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0743
_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^)+(0.0837P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.2112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3855
_reflns_number_total             8128
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {890b045f-979c-4ab4-9f23-3c2f73a8658d}
_cod_data_source_file            c5ra12230a2.cif
_cod_data_source_block           2c
_cod_database_code               7223077
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4412