<i>catena</i>-Poly[[diaquabis(5-carboxypentanoato-κ<i>O</i>)cobalt(II)]-μ-1,2-di-4-pyridylethane-κ^2^<i>N</i>:<i>N</i>']
Hong-Zhen Xie; Dan-Yi Wei; Yue-Qing Zheng; Acta Crystallographica Section C 61 (2005) m419–m420; doi:10.1107/S0108270105022882

data_2014977
_publ_section_title
<i>catena</i>-Poly[[diaquabis(5-carboxypentanoato-\k<i>O</i>)cobalt(II)]-\m-1,2-di-4-pyridylethane-\k^2^<i>N</i>:<i>N</i>']
_journal_coeditor_code           FA1144
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m419
_journal_page_last               m420
_journal_paper_doi               10.1107/S0108270105022882
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C6 H9 O4)2 (C12 H12 N2) (H2 O)2]'
_chemical_formula_moiety         'C24 H34 Co N2 O10'
_chemical_formula_sum            'C24 H34 Co N2 O10'
_chemical_formula_weight         569.46
_chemical_name_systematic
;
catena-Poly[[diaquabis(5-carboxypentanoato-\kO)cobalt(II)]-\m-
1,2-di-4-pyridylethane-\k^2^N:N']
;
_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                85.17(3)
_cell_angle_beta                 65.14(3)
_cell_angle_gamma                74.03(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6928(17)
_cell_length_b                   8.8579(18)
_cell_length_c                   9.6059(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     644.8(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \q/2\q
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3546
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.236
_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     182
_refine_ls_number_reflns         2959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0298P)^2^+0.2282P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                2670
_reflns_number_total             2959
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1144.cif
_cod_data_source_block           emp97
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-29

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        644.8(2)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               2014977
_cod_database_fobs_code          2014977