2,6-Diaminopyridinium bis(4-hydroxypyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)chromate(III) dihydrate
Aghabozorg, Hossein; Roshan, Leila; Firoozi, Najmeh; Ghadermazi, Mohammad; Bagheri, Sara; Acta Crystallographica Section E 64 (2008) m1208–m1209; doi:10.1107/S1600536808027347

data_2219471
_publ_section_title
;2,6-Diaminopyridinium
 bis(4-hydroxypyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)chromate(III)
 dihydrate
;
_journal_coeditor_code           YM2072
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1208
_journal_page_last               m1209
_journal_paper_doi               10.1107/S1600536808027347
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C5 H8 N3) [Cr (C7 H3 N1 O5)2], 2H2 O'
_chemical_formula_moiety         'C5 H8 N3 +, C14 H6 Cr N2 O10 -, 2(H2 O)'
_chemical_formula_sum            'C19 H18 Cr N5 O12'
_chemical_formula_weight         560.38
_chemical_name_systematic
;
2,6-Diaminopyridinium bis(4-hydroxypyridine-2,6-dicarboxylato-
\k^3^O^2^,N,O^6^)chromate(III) 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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3030(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9590(4)
_cell_length_b                   20.9904(12)
_cell_length_c                   14.8951(8)
_cell_measurement_reflns_used    1320
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     2166.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24511
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.9675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                3694
_reflns_number_total             5229
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ym2072.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219471
_cod_database_fobs_code          2219471