Hydrogen-bond-directed supramolecular arrays in 4,4'-bipyridinium tetrachloroterephthalate dihydrate and bis(1,10-phenanthrolinium) tetrachloroterephthalate tetrachloroterephthalic acid trihydrate
He, Ming-Yang; Zhang, Zhi-Hui; Lu, Lu-De; Yang, Xu-Jie; Wang, Xin; Acta Crystallographica Section C 65 (2009) o525–o528; doi:10.1107/S0108270109037500

data_2017329
_publ_section_title
;
 Hydrogen-bond-directed supramolecular arrays in 4,4'-bipyridinium
 tetrachloroterephthalate dihydrate and bis(1,10-phenanthrolinium)
 tetrachloroterephthalate tetrachloroterephthalic acid trihydrate
;
_journal_coeditor_code           FG3128
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o525
_journal_page_last               o528
_journal_paper_doi               10.1107/S0108270109037500
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H10 N2 2+, C8 Cl4 O4 2-, 2H2 O'
_chemical_formula_moiety         'C10 H10 N2 2+, C8 Cl4 O4 2-, 2(H2 O)'
_chemical_formula_sum            'C18 H14 Cl4 N2 O6'
_chemical_formula_weight         496.11
_chemical_name_systematic
;
4,4'-bipyridinium tetrachloroterephthalate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.508(3)
_cell_angle_beta                 86.763(4)
_cell_angle_gamma                73.842(4)
_cell_formula_units_Z            1
_cell_length_a                   6.306(2)
_cell_length_b                   9.325(3)
_cell_length_c                   10.040(4)
_cell_measurement_reflns_used    3073
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.29
_cell_volume                     501.2(3)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII? CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3529
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0928P)^2^+0.2018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                1590
_reflns_number_total             1732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fg3128.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        501.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2017329
_cod_database_fobs_code          2017329