<i>catena</i>-Poly[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>^8^,<i>N</i>^9^)cobalt(II)]-μ-pyrazine-2,3-dicarboxylato-κ^3^<i>N</i>^1^<i>O</i>^2^:<i>O</i>^3^]
Xu, Zhan-Lin; Li, Xiu-Ying; Che, Guang-Bo; Lu, Lu; Xu, Chun-Hui; Acta Crystallographica Section E 64 (2008) m1215–m1216; doi:10.1107/S1600536808027177

data_2219348
_publ_section_title
<i>catena</i>-Poly[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-\k^2^<i>N</i>^8^,<i>N</i>^9^)cobalt(II)]-\m-pyrazine-2,3-dicarboxylato-\k^3^<i>N</i>^1^<i>O</i>^2^:<i>O</i>^3^]
_journal_coeditor_code           HB2775
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1215
_journal_page_last               m1216
_journal_paper_doi               10.1107/S1600536808027177
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C6 H2 N2 O4) (C14 H8 N4) (H2 O)]'
_chemical_formula_moiety         'C20 H12 Co N6 O5'
_chemical_formula_sum            'C20 H12 Co N6 O5'
_chemical_formula_weight         475.29
_chemical_name_systematic
;
catena-Poly[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-\k^2^N^8^,N^9^)
cobalt(II)]-\m-pyrazine-2,3-dicarboxylato-\k^3^N^1^O^2^:O^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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.64(3)
_cell_angle_beta                 95.99(3)
_cell_angle_gamma                97.61(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8430(14)
_cell_length_b                   7.4455(15)
_cell_length_c                   17.454(4)
_cell_measurement_reflns_used    2411
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.35
_cell_volume                     873.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.1142
_diffrn_reflns_av_sigmaI/netI    0.1987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7576
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0695
_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^)+(0.0488P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                1541
_reflns_number_total             3434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2775.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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2219348
_cod_database_fobs_code          2219348