2,2'-Bipyrimidine-1,1'-diium bis(triiodide)–2,2'-bipyrimidine–water (1/2/2)
Ha, Kwang; Acta Crystallographica Section E 67 (2011) o2558–; doi:10.1107/S1600536811034982

data_2231931
_publ_section_title
;
 2,2'-Bipyrimidine-1,1'-diium bis(triiodide)--2,2'-bipyrimidine--water
 (1/2/2)
;
_journal_coeditor_code           IM2310
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2558
_journal_paper_doi               10.1107/S1600536811034982
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H8 N4 2+, 2I3 -, 2C8 H6 N4, 2H2 O'
_chemical_formula_moiety         'C8 H8 N4 2+, 2(I3 -), 2(C8 H6 N4), 2(H2 O)'
_chemical_formula_sum            'C24 H24 I6 N12 O2'
_chemical_formula_weight         1273.95
_chemical_name_systematic
;
2,2'-Bipyrimidine-1,1'-diium bis(triiodide)--2,2'-bipyrimidine--water (1/2/2)
;
_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
_cell_angle_alpha                77.265(5)
_cell_angle_beta                 76.881(5)
_cell_angle_gamma                76.287(4)
_cell_formula_units_Z            1
_cell_length_a                   8.964(2)
_cell_length_b                   9.013(2)
_cell_length_c                   12.112(3)
_cell_measurement_reflns_used    3632
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.36
_cell_volume                     911.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5688
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.154
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.769260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            redbrown
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.293
_refine_diff_density_min         -1.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.306
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0114P)^2^+14.2699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                2993
_reflns_number_total             3505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2310.cif
_cod_data_source_block           I
_cod_original_cell_volume        911.3(4)
_cod_database_code               2231931
_cod_database_fobs_code          2231931