<i>catena</i>-Poly[[[tetraaquacobalt(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] 2-[4-(2-carboxylatoethyl)phenoxy]acetate]
Wang, Xi-Fang; Liu, Chong-Bo; Huang, De-He; Xiong, Zhi-Qiang; Acta Crystallographica Section E 65 (2009) m764–m765; doi:10.1107/S1600536809021552

data_2222397
_publ_section_title
;<i>catena</i>-Poly[[[tetraaquacobalt(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 2-[4-(2-carboxylatoethyl)phenoxy]acetate]
;
_journal_coeditor_code           LH2836
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m764
_journal_page_last               m765
_journal_paper_doi               10.1107/S1600536809021552
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C10 H8 N2) (H2 O)4] (C11 H10 O5)'
_chemical_formula_moiety         'C10 H16 Co N2 O4 +, C11 H10 O5 -'
_chemical_formula_sum            'C21 H26 Co N2 O9'
_chemical_formula_weight         509.37
_chemical_name_systematic
;
<i>catena</i>-Poly[[[tetraaquacobalt(II)]-\m-4,4'-bipyridine-
\k^2^<i>N</i>:<i>N</i>'] 2-[4-(2-carboxylatoethyl)phenoxy]acetate]
;
_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                91.9300(10)
_cell_angle_beta                 101.8320(10)
_cell_angle_gamma                94.0020(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1311(10)
_cell_length_b                   7.6319(10)
_cell_length_c                   10.4978(14)
_cell_measurement_reflns_used    3868
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.68
_cell_volume                     557.15(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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      291(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0111
_diffrn_reflns_av_sigmaI/netI    0.0144
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4108
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             265
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2036
_refine_ls_number_restraints     364
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0304P)^2^+0.7695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                2008
_reflns_number_total             2036
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2836.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               2222397
_cod_database_fobs_code          2222397