XPac dissimilarity parameters as quantitative descriptors of isostructurality: the case of fourteen 4,5′-substituted benzenesulfonamido-2-pyridines obtained by substituent interchange involving CF3/I/Br/Cl/F/Me/H
Gelbrich, Thomas; Threlfall, Terence L.; Hursthouse, Michael B.; CrystEngComm 14 (2012) 5454–; doi:10.1039/c2ce25508a

data_7208365
_publ_section_title
;
 XPac dissimilarity parameters as quantitative descriptors of
 isostructurality: the case of fourteen 4,5&#x2032;-substituted
 benzenesulfonamido-2-pyridines obtained by substituent interchange
 involving CF3/I/Br/Cl/F/Me/H
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5454
_journal_paper_doi               10.1039/c2ce25508a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
'0.73(C12 H8 Br F3 N2 O2 S), 0.27(C12 H11 I N2 O2 S)'
_chemical_formula_sum            'C12 H8.81 Br0.73 F2.19 I0.27 N2 O2 S'
_chemical_formula_weight         379.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.63(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.365(4)
_cell_length_b                   19.488(3)
_cell_length_c                   5.6711(18)
_cell_measurement_reflns_used    2420
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      2.91
_cell_volume                     1347.3(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0456806
_diffrn_orient_matrix_UB_12      0.0075816
_diffrn_orient_matrix_UB_13      -0.0807328
_diffrn_orient_matrix_UB_21      -0.1713123
_diffrn_orient_matrix_UB_22      -0.0086584
_diffrn_orient_matrix_UB_23      0.0054374
_diffrn_orient_matrix_UB_31      -0.0227392
_diffrn_orient_matrix_UB_32      0.0499997
_diffrn_orient_matrix_UB_33      0.0131833
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6393
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.5158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.87
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2290
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                1386
_reflns_number_total             2290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25508a.txt
_cod_data_source_block           A1_0.73(Br~CF3)0.27(Me~CF3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7208365