Co-crystallisation of 2,2′-dithiodibenzoic acid with the isomeric n-pyridinealdazines, n = 2, 3 and 4: supramolecular polymers and the influence of steric factors upon aggregation patterns
Broker, Grant A.; Bettens, Ryan P. A.; Tiekink, Edward R. T.; CrystEngComm 10 (2008) 879–; doi:10.1039/b800797g

data_7201951
_publ_section_title
;
 Co-crystallisation of 2,2&#x2032;-dithiodibenzoic acid with the
 isomeric n-pyridinealdazines, n = 2, 3 and 4: supramolecular polymers
 and the influence of steric factors upon aggregation patterns
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              879
_journal_paper_doi               10.1039/b800797g
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C14 H10 O4 S2, C12 H10 N4'
_chemical_formula_sum            'C26 H20 N4 O4 S2'
_chemical_formula_weight         516.58
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 92.55(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.115(9)
_cell_length_b                   5.258(4)
_cell_length_c                   18.704(15)
_cell_measurement_reflns_used    2992
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1190.3(16)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Crystal Impact, 2006'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15652
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.4
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2097
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.22
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.088
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+3.4511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.169
_refine_ls_wR_factor_ref         0.174
_reflns_number_gt                1938
_reflns_number_total             2097
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b800797g.txt
_cod_data_source_block           3-PA
_cod_original_cell_volume        1190.2(15)
_cod_original_sg_symbol_Hall     '-P 2yac '
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7201951