#------------------------------------------------------------------------------
#$Date: 2020-03-17 12:35:40 +0200 (Tue, 17 Mar 2020) $
#$Revision: 249436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/01/2220194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220194
loop_
_publ_author_name
'Liu, Ying'
'He, Qingpeng'
'Zhang, Xianxi'
'Xue, Zechun'
'Lv, Chunyan'
_publ_section_title
;
 catena-Poly[[aqua(2,2'-bipyridyl)cobalt(II)]-μ-5-nitroisophthalato]
;
_journal_coeditor_code           HB2844
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1605
_journal_page_last               m1606
_journal_paper_doi               10.1107/S1600536808038178
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C8 H3 N O6) (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C18 H13 Co N3 O7'
_chemical_formula_sum            'C18 H13 Co N3 O7'
_chemical_formula_weight         442.24
_chemical_name_systematic
;
catena-Poly[[aqua(2,2'-bipyridyl)cobalt(II)]-μ-5-nitroisophthalato]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0125(10)
_cell_length_b                   23.575(2)
_cell_length_c                   15.403(2)
_cell_measurement_reflns_used    6672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      1.73
_cell_volume                     3606.5(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ω
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18893
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6672
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0548P)²+2.8058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                5103
_reflns_number_total             6672
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2844.cif
_cod_data_source_block           I
_cod_original_cell_volume        3606.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220194
_cod_database_fobs_code          2220194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
. . . . . . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_cod_entry_issue_id
_cod_entry_issue_origin
_cod_entry_issue_severity
_cod_entry_issue_description
_cod_entry_issue_author
_cod_entry_issue_date
1 original retraction
;
    This file does not describe any real compound and was retracted by
    the authors. The previously deposited coordinates can be reviewed
    in older revisions of this file or in the COD Subversion
    repository, svn://www.crystallography.net/cod/retracted/.

    The precise reasons for the retraction and other circumstances are
    extensively discussed in the Acta Cryst. E editorial:

    Acta Cryst. E 68 (2012) e14--e15

    http://journals.iucr.org/e/issues/2012/07/00/me0451/index.html
    http://journals.iucr.org/e/issues/2012/07/00/me0451/me0451.pdf
    doi:10.1107/S1600536811037603
    (http://dx.doi.org/10.1107/S1600536811037603)
;
'Andrius Merkys' 2017-02-20
