4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)chromium(III) tetrahydrate
Soleimannejad, Janet; Aghabozorg, Hossein; Hooshmand, Shabnam; Acta Crystallographica Section E 64 (2008) m564–m565; doi:10.1107/S1600536808006594

data_2217982
_publ_section_title
;
 4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)chromium(III)
 tetrahydrate
;
_journal_coeditor_code           OM2216
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m564
_journal_page_last               m565
_journal_paper_doi               10.1107/S1600536808006594
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C10 H9 N2) [Cr (C7 H3 N O4)2], 4H2 O'
_chemical_formula_moiety         'C10 H9 N2 +, C14 H6 Cr N2 O8 -, 4(H2 O)'
_chemical_formula_sum            'C24 H23 Cr N4 O12'
_chemical_formula_weight         611.46
_chemical_name_systematic
;
4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)chromium(III)
tetrahydrate
;
_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                84.71(3)
_cell_angle_beta                 89.78(3)
_cell_angle_gamma                87.25(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3785(19)
_cell_length_b                   9.4106(19)
_cell_length_c                   14.542(3)
_cell_measurement_reflns_used    12230
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.75
_cell_measurement_theta_min      2.17
_cell_volume                     1276.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31765
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.08
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9210
_exptl_absorpt_correction_T_min  0.8505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         10833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0376
_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^)+(0.048P)^2^+0.4592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                8883
_reflns_number_total             10833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2216.cif
_cod_data_source_block           I
_cod_original_cell_volume        1276.5(4)
_cod_database_code               2217982
_cod_database_fobs_code          2217982