Hydrogen-bonding, π-stacking and Cl—anion–π interactions of linear bipyridinium cations with phosphate, chloride and [CoCl4]2– anions
Dorn, Thomas; Janiak, Christoph; Abu-Shandi, Khalid; CrystEngComm 7 (2005) 633–; doi:10.1039/b508944a

data_7216060
_publ_section_title
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 Hydrogen-bonding, \p-stacking and Cl---anion--\p interactions of linear
 bipyridinium cations with phosphate, chloride and [CoCl4]2-- anions
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_journal_issue                   106
_journal_name_full               CrystEngComm
_journal_page_first              633
_journal_paper_doi               10.1039/b508944a
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C10 H10 N2, 2(H2 P O4), 2(H2 O)'
_chemical_formula_sum            'C10 H18 N2 O10 P2'
_chemical_formula_weight         388.20
_chemical_name_systematic
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4,4'-bipyridin-1,1'-ium bis(dihydrogenphosphate) dihydrate

;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.801(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9374(18)
_cell_length_b                   9.0233(9)
_cell_length_c                   9.4739(9)
_cell_measurement_temperature    205(2)
_cell_volume                     1616.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 1997a)'
_computing_data_reduction        'SAINT (Bruker 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      205(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS CCD area detector'
_diffrn_measurement_method       \w-scan
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9392
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_correction_T_min  0.8547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            colorless-white
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                2360
_reflns_number_total             3556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508944a.txt
_cod_data_source_block           abu1
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7216060