Diacridinium <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II) hexahydrate
Aghabozorg, Hossein; Attar Gharamaleki, Jafar; Parvizi, Mahdieh; Derikvand, Zohreh; Acta Crystallographica Section E 66 (2010) m83–m84; doi:10.1107/S1600536809053628

data_2224726
_publ_section_title
;
 Diacridinium
 <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II)
 hexahydrate
;
_journal_coeditor_code           OM2301
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m83
_journal_page_last               m84
_journal_paper_doi               10.1107/S1600536809053628
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'(C13 H10 N)2 [Co (C6 H2 N2 O4)2(H2 O)2], 6H2 O'
_chemical_formula_moiety         '2(C13 H10 N +), C12 H8 Co N4 O10 2-, 6(H2 O)'
_chemical_formula_sum            'C38 H40 Co N6 O16'
_chemical_formula_weight         895.69
_chemical_name_systematic
;
Diacridinium <i>trans</i>-diaquabis(pyrazine-2,3-dicarboxylato)cobaltate(II)
hexahydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.60(2)
_cell_angle_beta                 98.59(2)
_cell_angle_gamma                110.656(16)
_cell_formula_units_Z            1
_cell_length_a                   6.9434(15)
_cell_length_b                   9.682(2)
_cell_length_c                   15.660(5)
_cell_measurement_reflns_used    548
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     963.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10681
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             465
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0367P)^2^+0.6990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                3880
_reflns_number_total             5096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2301.cif
_cod_data_source_block           I
_cod_database_code               2224726
_cod_database_fobs_code          2224726