Hydrogen-bonded frameworks of bis(2-carboxypyridinium) hexafluorosilicate and bis(2-carboxyquinolinium) hexafluorosilicate dihydrate
Gelmboldt, Vladimir O.; Ganin, Eduard V.; Domasevitch, Konstantin V.; Acta Crystallographica Section C 63 (2007) o530–o534; doi:10.1107/S0108270107035469

data_2016153
_publ_section_title
;
 Hydrogen-bonded frameworks of bis(2-carboxypyridinium)
 hexafluorosilicate and bis(2-carboxyquinolinium) hexafluorosilicate
 dihydrate
;
_journal_coeditor_code           GG3102
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o530
_journal_page_last               o534
_journal_paper_doi               10.1107/S0108270107035469
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C10 H8 N O2 + , Si F6 2- , 2H2 O'
_chemical_formula_moiety         '2C10 H8 N O2 + , F6 Si 2- , 2H2 O'
_chemical_formula_sum            'C20 H20 F6 N2 O6 Si'
_chemical_formula_weight         526.47
_chemical_name_systematic
;
bis(2-carboxyquinolinium) hexafluorosilicate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.731(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6382(6)
_cell_length_b                   9.4274(9)
_cell_length_c                   17.0668(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      4.19
_cell_volume                     1067.57(17)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Version 1.700.00; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9457
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         4.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0645P)^2^+0.1838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                2368
_reflns_number_total             2697
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3102.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     '-P  2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016153
_cod_database_fobs_code          2016153