Piperazinium hexaaquacobalt(II) bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] octahydrate
Aghabozorg, Hossein; Attar Gharamaleki, Jafar; Ghadermazi, Mohammad; Ghasemikhah, Pouya; Soleimannejad, Janet; Acta Crystallographica Section E 63 (2007) m1803–m1804; doi:10.1107/S1600536807025640

data_2214362
_publ_section_title
;
 Piperazinium hexaaquacobalt(II)
 bis[bis(pyridine-2,6-dicarboxylato)cobaltate(II)] octahydrate
;
_journal_coeditor_code           OM2127
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1803
_journal_page_last               m1804
_journal_paper_doi               10.1107/S1600536807025640
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C4 H12 N2) [Co (H2 O)6] [Co (C7 H3 O4)2]2 , 8H2 O'
_chemical_formula_moiety
'C4 H12 N2 2+ , H12 Co O6 2+ , 2C14 H6 Co1 O8 2- , 8H2 O'
_chemical_formula_sum            'C32 H52 Co3 N6 O30'
_chemical_formula_weight         1177.59
_chemical_name_systematic
;
Piperazinium hexaaquacobalt(II)
bis[bis(pyridine-2,6-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                63.478(2)
_cell_angle_beta                 78.683(2)
_cell_angle_gamma                83.063(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4682(10)
_cell_length_b                   11.9287(14)
_cell_length_c                   12.9091(15)
_cell_measurement_reflns_used    7659
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.45
_cell_volume                     1143.3(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9953
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.7978
_exptl_absorpt_correction_T_min  0.5893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             607
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0549P)^2^+0.4524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                4261
_reflns_number_total             5061
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2127.cif
_cod_data_source_block           I
_cod_database_code               2214362
_cod_database_fobs_code          2214362