#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/18/2221878.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_2221878
loop_
_publ_author_name
'Zhou, Fu-Fu'
'Zhang, Bi-Song'
_publ_section_title
catena-Poly[[diaquacobalt(II)]-bis(μ-4-fluorobenzoato-κ²O:O')]
_journal_coeditor_code           ZL2189
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m587
_journal_page_last               m588
_journal_paper_doi               10.1107/S1600536809014913
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C7 H4 F O2)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H12 Co F2 O6'
_chemical_formula_sum            'C14 H12 Co F2 O6'
_chemical_formula_weight         373.17
_chemical_name_systematic
;
catena-Poly[[diaquacobalt(II)]-bis(μ-4-fluorobenzoato-
κ²O:O')]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.866(3)
_cell_length_b                   6.6043(13)
_cell_length_c                   7.3081(15)
_cell_measurement_reflns_used    5552
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.39
_cell_volume                     704.5(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6437
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0316
_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)+(0.0337P)²+0.6464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                1432
_reflns_number_total             1616
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zl2189.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221878
_cod_database_fobs_code          2221878
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.5000 0.0000 0.5000 0.01947(14) Uani d S 1 . .
O O1 0.60194(11) 0.0944(2) 0.7171(2) 0.0278(3) Uani d . 1 . .
O O2 0.56707(11) -0.2799(2) 0.5136(2) 0.0285(3) Uani d . 1 . .
H H2B 0.5729 -0.3586 0.6071 0.043 Uiso d R 1 . .
H H2A 0.5482 -0.3444 0.4130 0.043 Uiso d R 1 . .
O O3 0.57083(10) 0.0875(2) 0.2851(2) 0.0260(3) Uani d . 1 . .
F F1 0.98672(12) 0.3394(4) 1.1685(3) 0.0776(7) Uani d . 1 . .
C C1 0.62472(14) 0.2606(3) 0.7934(3) 0.0202(4) Uani d . 1 . .
C C2 0.72091(14) 0.2833(4) 0.8984(3) 0.0255(4) Uani d . 1 . .
C C3 0.75685(19) 0.4727(4) 0.9486(4) 0.0378(6) Uani d . 1 . .
H H3 0.7203 0.5873 0.9217 0.045 Uiso calc R 1 . .
C C4 0.8473(2) 0.4922(5) 1.0391(5) 0.0504(8) Uani d . 1 . .
H H4 0.8725 0.6190 1.0720 0.060 Uiso calc R 1 . .
C C5 0.89849(18) 0.3206(5) 1.0786(4) 0.0487(7) Uani d . 1 . .
C C6 0.86542(18) 0.1311(5) 1.0332(4) 0.0476(7) Uani d . 1 . .
H H6 0.9021 0.0173 1.0633 0.057 Uiso calc R 1 . .
C C7 0.77507(17) 0.1134(4) 0.9404(4) 0.0358(5) Uani d . 1 . .
H H7 0.7509 -0.0139 0.9063 0.043 Uiso calc R 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.0219(2) 0.0161(2) 0.0191(2) -0.00099(14) 0.00055(14) 0.00070(13)
O1 0.0262(8) 0.0231(8) 0.0306(8) -0.0007(6) -0.0034(6) -0.0042(6)
O2 0.0390(9) 0.0198(8) 0.0254(8) 0.0022(6) 0.0027(6) 0.0007(6)
O3 0.0287(8) 0.0240(8) 0.0249(7) -0.0049(6) 0.0041(6) 0.0012(6)
F1 0.0302(9) 0.1146(19) 0.0775(14) -0.0175(11) -0.0163(9) -0.0037(13)
C1 0.0217(9) 0.0223(10) 0.0169(9) -0.0031(8) 0.0045(7) 0.0005(7)
C2 0.0237(10) 0.0312(12) 0.0212(10) -0.0044(9) 0.0026(8) -0.0023(8)
C3 0.0354(13) 0.0341(14) 0.0425(15) -0.0079(10) 0.0036(11) -0.0060(11)
C4 0.0389(15) 0.055(2) 0.0544(18) -0.0201(14) 0.0005(13) -0.0115(13)
C5 0.0241(12) 0.079(2) 0.0398(15) -0.0120(13) -0.0031(10) -0.0034(14)
C6 0.0291(13) 0.0597(19) 0.0491(16) 0.0079(12) -0.0049(11) 0.0031(14)
C7 0.0300(12) 0.0362(14) 0.0378(13) 0.0008(10) -0.0024(9) -0.0020(10)
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'
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'
F F 0.0171 0.0103 '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
O1 Co1 O1 3_656 . 180.00(10) ?
O1 Co1 O2 3_656 3_656 87.54(6) ?
O1 Co1 O2 . 3_656 92.46(6) ?
O1 Co1 O2 3_656 . 92.46(6) ?
O1 Co1 O2 . . 87.54(6) ?
O2 Co1 O2 3_656 . 180.00(9) ?
O1 Co1 O3 3_656 . 84.78(6) ?
O1 Co1 O3 . . 95.22(6) ?
O2 Co1 O3 3_656 . 91.33(6) ?
O2 Co1 O3 . . 88.67(6) ?
O1 Co1 O3 3_656 3_656 95.22(6) ?
O1 Co1 O3 . 3_656 84.78(6) ?
O2 Co1 O3 3_656 3_656 88.67(6) ?
O2 Co1 O3 . 3_656 91.33(6) ?
O3 Co1 O3 . 3_656 180.00(6) ?
C1 O1 Co1 . . 134.73(14) ?
Co1 O2 H2B . . 123.6 ?
Co1 O2 H2A . . 109.0 ?
H2B O2 H2A . . 110.8 ?
C1 O3 Co1 4_565 . 124.82(13) ?
O1 C1 O3 . 4_566 123.68(19) ?
O1 C1 C2 . . 117.95(19) ?
O3 C1 C2 4_566 . 118.37(18) ?
C7 C2 C3 . . 119.8(2) ?
C7 C2 C1 . . 119.5(2) ?
C3 C2 C1 . . 120.7(2) ?
C2 C3 C4 . . 120.1(3) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C5 C4 C3 . . 118.4(3) ?
C5 C4 H4 . . 120.8 ?
C3 C4 H4 . . 120.8 ?
F1 C5 C6 . . 118.3(3) ?
F1 C5 C4 . . 118.4(3) ?
C6 C5 C4 . . 123.4(2) ?
C5 C6 C7 . . 117.8(3) ?
C5 C6 H6 . . 121.1 ?
C7 C6 H6 . . 121.1 ?
C2 C7 C6 . . 120.6(3) ?
C2 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
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 O1 3_656 2.0712(16) ?
Co1 O1 . 2.0712(16) ?
Co1 O2 3_656 2.0938(16) ?
Co1 O2 . 2.0938(16) ?
Co1 O3 . 2.1301(15) ?
Co1 O3 3_656 2.1301(15) ?
O1 C1 . 1.248(3) ?
O2 H2B . 0.8500 ?
O2 H2A . 0.8500 ?
O3 C1 4_565 1.278(3) ?
F1 C5 . 1.357(3) ?
C1 O3 4_566 1.278(3) ?
C1 C2 . 1.497(3) ?
C2 C7 . 1.381(3) ?
C2 C3 . 1.382(3) ?
C3 C4 . 1.387(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.365(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.362(5) ?
C6 C7 . 1.390(4) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
O2 H2B O3 . . 4_556 0.850 1.998 2.833(2) 167 yes
O2 H2A O3 . . 2_645 0.850 2.111 2.835(2) 143 yes
O2 H2A O1 . . 4_555 0.850 2.418 3.1150(10) 140 yes
