Diaqua(pyridine-2,4,6-tricarboxylato-κ^3^<i>N</i>,<i>O</i>^2^,<i>O</i>^6^)[4-(4-pyridyl)pyridinium-κ<i>N</i>^1^]cobalt(II) dihydrate
Xie, Cheng-Zhi; Qin, Jian-Hua; Wang, Jian-Ge; Li, Chang-Bin; Li, Yong-Feng; Acta Crystallographica Section E 63 (2007) m498–m500; doi:10.1107/S1600536807001250

data_2212363
_publ_section_title
;Diaqua(pyridine-2,4,6-tricarboxylato-\k^3^<i>N</i>,<i>O</i>^2^,<i>O</i>^6^)[4-(4-pyridyl)pyridinium-\k<i>N</i>^1^]cobalt(II)
 dihydrate
;
_journal_coeditor_code           SG2115
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m498
_journal_page_last               m500
_journal_paper_doi               10.1107/S1600536807001250
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C8 H2 N O6) (C10 H9 N2) (H2 O)2], 2H 2O'
_chemical_formula_moiety         'C18 H19 Co N3 O10'
_chemical_formula_sum            'C18 H19 Co N3 O10'
_chemical_formula_weight         496.29
_chemical_name_systematic
;
Diaqua(pyridine-2,4,6-tricarboxylato-\k^3^N,O^2^,O^6^)[4-(4-
pyridyl)pyridinium-\kN^1^]cobalt(II) dihydrate
;
_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                95.8040(10)
_cell_angle_beta                 96.6040(10)
_cell_angle_gamma                110.5470(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6711(9)
_cell_length_b                   10.7727(12)
_cell_length_c                   11.5702(13)
_cell_measurement_reflns_used    4716
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.50
_cell_volume                     993.62(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8834
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.8318
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4478
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.3303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                3980
_reflns_number_total             4478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2115.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2212363
_cod_database_fobs_code          2212363