Bis(2-amino-6-methylpyridinium) <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) octahydrate
Eshtiagh-Hosseini, Hossein; Alfi, Nafiseh; Mirzaei, Masoud; Fanwick, Philip E.; Acta Crystallographica Section E 67 (2011) m266–m267; doi:10.1107/S1600536811001127

data_2228967
_publ_section_title
;
 Bis(2-amino-6-methylpyridinium)
 <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II)
 octahydrate
;
_journal_coeditor_code           BT5444
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m266
_journal_page_last               m267
_journal_paper_doi               10.1107/S1600536811001127
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C6 H9 N2)2 [Co (C6 H2 N2 O4)2 (H2 O)2], 8H2 O'
_chemical_formula_moiety         '2(C6 H9 N2 +), C12 H8 Co N4 O10 2-, 8 (H2 O)'
_chemical_formula_sum            'C24 H42 Co N8 O18'
_chemical_formula_weight         789.58
_chemical_name_systematic
;
Bis(2-amino-6-methylpyridinium)
<i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II)
octahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.604(4)
_cell_angle_beta                 90.424(5)
_cell_angle_gamma                105.524(4)
_cell_formula_units_Z            1
_cell_length_a                   6.8570(4)
_cell_length_b                   10.2348(5)
_cell_length_c                   13.6403(10)
_cell_measurement_reflns_used    3181
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      71
_cell_measurement_theta_min      3
_cell_volume                     863.89(10)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP (Johnson, 1976) and
PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>, 2005)
;
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.9260
_diffrn_measured_fraction_theta_max 0.9260
_diffrn_measurement_device_type  'Rigaku RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19137
_diffrn_reflns_theta_full        71.9
_diffrn_reflns_theta_max         71.89
_diffrn_reflns_theta_min         3.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.681
_exptl_absorpt_correction_T_max  0.5081
_exptl_absorpt_correction_T_min  0.2800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             413
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.2735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                3151
_reflns_number_total             3152
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            bt5444.cif
_cod_data_source_block           I
_cod_original_cell_volume        863.89(9)
_cod_original_formula_sum        'C24 H42 Co1 N8 O18'
_cod_database_code               2228967
_cod_database_fobs_code          2228967