#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/90/2219055.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_2219055
loop_
_publ_author_name
'Wang, Guo-Xi'
'Ye, Heng-Yun'
_publ_section_title
catena-Poly[[chloridocobalt(II)]-μ-5-(8-quinolyloxymethyl)tetrazolato-κ⁴N⁵,O,N¹:N⁴]
_journal_coeditor_code           HY2140
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1006
_journal_paper_doi               10.1107/S1600536808020205
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C11 H8 N5 O) Cl]'
_chemical_formula_moiety         'C11 H8 Cl Co N5 O'
_chemical_formula_sum            'C11 H8 Cl Co N5 O'
_chemical_formula_weight         320.60
_chemical_name_systematic
;
catena-Poly[[chloridocobalt(II)]-μ-5-(8-quinolyloxymethyl)tetrazolato-
κ⁴N⁵,O,N¹:N⁴]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.757(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0289(11)
_cell_length_b                   8.4331(11)
_cell_length_c                   20.220(4)
_cell_measurement_reflns_used    2846
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.62
_cell_volume                     1190.2(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_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_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini CCD area-detector'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12192
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0396
_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/[σ²(Fo²)+(0.0449P)²+0.5457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                2385
_reflns_number_total             2846
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2140.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219055
_cod_database_fobs_code          2219055
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co Co1 0.19156(5) 0.40223(4) 0.221382(16) 0.02932(13) Uani d . 1
C C1 0.5028(3) 0.1574(3) 0.24542(12) 0.0287(5) Uani d . 1
C C2 0.4852(4) 0.1332(4) 0.17171(13) 0.0380(6) Uani d . 1
H H2A 0.6097 0.1391 0.1556 0.046 Uiso calc R 1
H H2B 0.4281 0.0310 0.1596 0.046 Uiso calc R 1
C C3 0.2568(4) 0.2342(3) 0.08430(11) 0.0279(5) Uani d . 1
C C4 0.3194(4) 0.1528(4) 0.03257(13) 0.0376(6) Uani d . 1
H H4A 0.4403 0.1065 0.0375 0.045 Uiso calc R 1
C C5 0.1997(4) 0.1392(4) -0.02832(13) 0.0404(7) Uani d . 1
H H5A 0.2424 0.0841 -0.0636 0.049 Uiso calc R 1
C C6 0.0216(4) 0.2065(3) -0.03590(13) 0.0369(6) Uani d . 1
H H6A -0.0553 0.1978 -0.0764 0.044 Uiso calc R 1
C C7 -0.0466(4) 0.2890(3) 0.01735(12) 0.0303(5) Uani d . 1
C C8 -0.2301(4) 0.3590(4) 0.01327(14) 0.0403(6) Uani d . 1
H H8A -0.3132 0.3524 -0.0260 0.048 Uiso calc R 1
C C9 -0.2846(4) 0.4360(4) 0.06704(15) 0.0454(7) Uani d . 1
H H9A -0.4052 0.4825 0.0647 0.054 Uiso calc R 1
C C10 -0.1581(4) 0.4453(4) 0.12616(14) 0.0375(6) Uani d . 1
H H10A -0.1980 0.4984 0.1624 0.045 Uiso calc R 1
C C11 0.0727(3) 0.3037(3) 0.07850(11) 0.0253(5) Uani d . 1
N N1 0.6256(3) 0.0865(3) 0.29043(10) 0.0303(5) Uani d . 1
N N2 0.5887(3) 0.1467(3) 0.34993(10) 0.0362(5) Uani d . 1
N N3 0.4486(3) 0.2482(3) 0.34007(11) 0.0359(5) Uani d . 1
N N4 0.3906(3) 0.2574(3) 0.27357(10) 0.0309(5) Uani d . 1
N N5 0.0151(3) 0.3818(2) 0.13259(10) 0.0272(4) Uani d . 1
Cl Cl1 -0.00233(11) 0.49197(11) 0.29524(4) 0.0531(2) Uani d . 1
O O1 0.3637(3) 0.2596(2) 0.14477(8) 0.0324(4) Uani d . 1
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'
Cl Cl 0.1484 0.1585 '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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N4 2_655 . 96.46(9) y
N1 Co1 N5 2_655 . 106.43(8) y
N4 Co1 N5 . . 134.43(8) y
N1 Co1 Cl1 2_655 . 104.93(7) y
N4 Co1 Cl1 . . 106.62(7) y
N5 Co1 Cl1 . . 104.74(6) y
N1 Co1 O1 2_655 . 86.22(8) y
N4 Co1 O1 . . 70.65(7) y
N5 Co1 O1 . . 72.16(7) y
Cl1 Co1 O1 . . 168.82(6) y
N1 C1 N4 . . 111.4(2) ?
N1 C1 C2 . . 126.6(2) ?
N4 C1 C2 . . 122.1(2) ?
O1 C2 C1 . . 104.7(2) ?
O1 C2 H2A . . 110.8 ?
C1 C2 H2A . . 110.8 ?
O1 C2 H2B . . 110.8 ?
C1 C2 H2B . . 110.8 ?
H2A C2 H2B . . 108.9 ?
C4 C3 O1 . . 124.6(2) ?
C4 C3 C11 . . 121.3(2) ?
O1 C3 C11 . . 114.1(2) ?
C3 C4 C5 . . 119.7(3) ?
C3 C4 H4A . . 120.1 ?
C5 C4 H4A . . 120.1 ?
C6 C5 C4 . . 120.6(2) ?
C6 C5 H5A . . 119.7 ?
C4 C5 H5A . . 119.7 ?
C5 C6 C7 . . 120.5(2) ?
C5 C6 H6A . . 119.7 ?
C7 C6 H6A . . 119.7 ?
C8 C7 C6 . . 123.4(2) ?
C8 C7 C11 . . 117.3(2) ?
C6 C7 C11 . . 119.3(2) ?
C9 C8 C7 . . 119.6(2) ?
C9 C8 H8A . . 120.2 ?
C7 C8 H8A . . 120.2 ?
C8 C9 C10 . . 119.8(3) ?
C8 C9 H9A . . 120.1 ?
C10 C9 H9A . . 120.1 ?
N5 C10 C9 . . 123.0(3) ?
N5 C10 H10A . . 118.5 ?
C9 C10 H10A . . 118.5 ?
N5 C11 C3 . . 119.0(2) ?
N5 C11 C7 . . 122.4(2) ?
C3 C11 C7 . . 118.6(2) ?
C1 N1 N2 . . 105.3(2) ?
C1 N1 Co1 . 2_645 129.11(17) ?
N2 N1 Co1 . 2_645 125.07(16) ?
N3 N2 N1 . . 109.3(2) ?
N2 N3 N4 . . 108.8(2) ?
C1 N4 N3 . . 105.3(2) ?
C1 N4 Co1 . . 124.09(17) ?
N3 N4 Co1 . . 130.42(17) ?
C10 N5 C11 . . 117.9(2) ?
C10 N5 Co1 . . 120.22(17) ?
C11 N5 Co1 . . 121.84(16) ?
C3 O1 C2 . . 117.5(2) ?
C3 O1 Co1 . . 112.87(14) ?
C2 O1 Co1 . . 116.81(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 2_655 2.049(2) y
Co1 N4 . 2.053(2) y
Co1 N5 . 2.066(2) y
Co1 Cl1 . 2.2670(8) y
Co1 O1 . 2.3979(18) y
C1 N1 . 1.321(3) ?
C1 N4 . 1.327(3) ?
C1 C2 . 1.495(3) ?
C2 O1 . 1.433(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.366(3) ?
C3 O1 . 1.375(3) ?
C3 C11 . 1.413(3) ?
C4 C5 . 1.412(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.366(4) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.413(4) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.412(4) ?
C7 C11 . 1.415(3) ?
C8 C9 . 1.360(4) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.406(4) ?
C9 H9A . 0.9300 ?
C10 N5 . 1.322(3) ?
C10 H10A . 0.9300 ?
C11 N5 . 1.378(3) ?
N1 N2 . 1.359(3) ?
N1 Co1 2_645 2.049(2) ?
N2 N3 . 1.302(3) ?
N3 N4 . 1.361(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2B N3 2_645 0.97 2.54 3.292(4) 135 y
C8 H8A N2 4_465 0.93 2.52 3.398(4) 157 y
