Phenylhydrazinium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)cobaltate(II)–pyridine-2,6-dicarboxylic acid–water (1/1/3)
Yuste, Consuelo; Ramos Silva, Manuela; Ghadermazi, Mohammad; Feizi, Fariba; Motieiyan, Elham; Acta Crystallographica Section E 66 (2010) m1643–m1644; doi:10.1107/S1600536810048191

data_2228554
_publ_section_title
;
 Phenylhydrazinium
 (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)cobaltate(II)--pyridine-2,6-dicarboxylic
 acid--water (1/1/3)
;
_journal_coeditor_code           SI2309
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1643
_journal_page_last               m1644
_journal_paper_doi               10.1107/S1600536810048191
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'(C6 H9 N2) [Co (C7 H3 N1 O4) (C7 H4 N1 O4)], C7 H5 N O4, 3H2 O'
_chemical_formula_moiety
'C6 H9 N2 +, C14 H7 Co N2 O8 -, C7 H5 N O4, 3(H2 O)'
_chemical_formula_sum            'C27 H27 Co N5 O15'
_chemical_formula_weight         720.47
_chemical_name_systematic
;
Phenylhydrazinium
(6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)cobaltate(II)-
pyridine-2,6-dicarboxylic acid--water (1/1/3)
;
_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                101.080(2)
_cell_angle_beta                 91.351(3)
_cell_angle_gamma                98.749(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8019(4)
_cell_length_b                   12.2378(5)
_cell_length_c                   14.6559(7)
_cell_measurement_reflns_used    8005
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.80
_cell_volume                     1528.95(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27004
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.779
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5526
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0427
_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^)+(0.1037P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                4198
_reflns_number_total             5526
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2309.cif
_cod_data_source_block           I
_cod_database_code               2228554
_cod_database_fobs_code          2228554