Crystal structure of aquaphenanthroline(pyridine-2,6-dicarboxylato) cobalt(II) pyridine-2,6-dicarboxylic acid monosolvate tetrahydrate, [Co(H~2~O)(C~12~H~8~N~2~){NC~5~H~3~(COO)~2~}] · NC~5~H~3~(COOH)~2~ · 4H~2~O
Su, H.; Wen, Y.-H.; Feng, Y.-L.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 560–562; doi:

data_8101861
_publ_section_title
;
Crystal structure of aquaphenanthroline(pyridine-2,6-dicarboxylato)
cobalt(II) pyridine-2,6-dicarboxylic acid monosolvate tetrahydrate, 
[Co(H~2~O)(C~12~H~8~N~2~){NC~5~H~3~(COO)~2~}] &#x00B7; NC~5~H~3~(COOH)~2~ 
&#x00B7; 4H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              560
_journal_page_last               562
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C19 H13 Co N3 O5, C7 H5 N O4, 4(H2 O)'
_chemical_formula_structural
'[Co(H2O)(phen)(pdc)] &#x00B7; H2pdc &#x00B7; 4H2O'
_chemical_formula_sum            'C26 H26 Co N4 O13'
_chemical_formula_weight         661.44
_chemical_name_systematic
; aquaphenanthroline(pyridine-2,6-dicarboxylato)cobalt(II) 
  pyridine-2,6-dicarboxylic acid monosolvate tetrahydrate
;
_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                76.6070(10)
_cell_angle_beta                 82.2180(10)
_cell_angle_gamma                77.6220(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8368(3)
_cell_length_b                   11.6034(3)
_cell_length_c                   12.9067(3)
_cell_measurement_reflns_used    3638
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      1.63
_cell_volume                     1394.09(6)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7345
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4920
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+3.8119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                3524
_reflns_number_total             4920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1640.cff
_cod_data_source_block           '[Co(pdc)(phen)(H2O)]&#x00B7;H2pdc&#x00B7;4H2O'
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101861
_refine_ls_r_factor_ref          0.1143