#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/22/2212242.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_2212242
loop_
_publ_author_name
'An, Zhe'
'Xu, Wen'
'Wang, Rong-Shun'
_publ_section_title
;Poly[[bis[μ-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)quinoline-3-carboxylato-κ³O³,O⁴:N⁷]cobalt(II)]
 dihydrate]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m507
_journal_page_last               m508
_journal_paper_doi               10.1107/S1600536806056510
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C16 H17 F N3 O3 )2 ] , 2H2 O'
_chemical_formula_moiety         '2(C16 H17 Co F N3 O3), 2(H2 O)'
_chemical_formula_sum            'C32 H38 Co F2 N6 O8'
_chemical_formula_weight         731.61
_chemical_name_systematic
;
Poly[bis[1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)
-3-quinoline carboxylato-κ³O,O':N]cobalt(II) dihydrate]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8530(12)
_cell_length_b                   21.587(4)
_cell_length_c                   13.278(3)
_cell_measurement_reflns_used    11845
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.11
_cell_volume                     1654.7(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15910
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.8541
_exptl_absorpt_correction_T_min  0.7901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0428
_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)+(0.0884P)²+0.3041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                2889
_reflns_number_total             3779
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2041.cif
_cod_data_source_block           I
_cod_original_cell_volume        1654.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212242
_cod_database_fobs_code          2212242
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 0.5000 0.5000 0.5000 0.02283(15) Uani d S 1
F F1 -0.1962(3) 0.74691(7) 0.33781(13) 0.0462(4) Uani d . 1
O O1W 1.0997(10) 0.5341(4) 0.0898(5) 0.104(2) Uani d P 0.50
O O1 0.7273(3) 0.49334(6) 0.39703(13) 0.0294(4) Uani d . 1
O O2W 0.413(3) 0.5156(4) -0.0457(7) 0.205(7) Uani d P 0.50
O O2 0.8587(4) 0.49909(8) 0.25081(17) 0.0530(6) Uani d . 1
O O3 0.3365(3) 0.57024(7) 0.40732(12) 0.0285(3) Uani d . 1
N N1 0.5171(3) 0.65720(8) 0.15665(15) 0.0288(4) Uani d . 1
N N2 -0.0740(3) 0.81431(8) 0.17408(14) 0.0288(4) Uani d . 1
N N3 -0.2557(3) 0.93372(8) 0.09296(15) 0.0278(4) Uani d D 1
H H3 -0.132(3) 0.9545(11) 0.111(2) 0.042 Uiso d D 1
C C1 0.7305(4) 0.51738(10) 0.31034(18) 0.0288(5) Uani d . 1
C C2 0.5787(4) 0.57278(9) 0.27819(17) 0.0266(5) Uani d . 1
C C3 0.3966(4) 0.59435(9) 0.32955(16) 0.0242(4) Uani d . 1
C C4 0.2793(4) 0.65040(9) 0.28696(16) 0.0244(4) Uani d . 1
C C5 0.0973(4) 0.67497(10) 0.33117(17) 0.0279(5) Uani d . 1
H H5 0.0506 0.6546 0.3860 0.034 Uiso calc R 1
C C6 -0.0117(4) 0.72786(10) 0.29546(18) 0.0278(5) Uani d . 1
C C7 0.0519(4) 0.76241(9) 0.21338(17) 0.0260(5) Uani d . 1
C C8 0.2319(4) 0.73774(10) 0.16988(18) 0.0290(5) Uani d . 1
H H8 0.2812 0.7591 0.1165 0.035 Uiso calc R 1
C C9 0.3428(4) 0.68188(10) 0.20324(17) 0.0260(5) Uani d . 1
C C10 0.6247(4) 0.60485(10) 0.19444(18) 0.0296(5) Uani d . 1
H H10 0.7398 0.5892 0.1609 0.035 Uiso calc R 1
C C11 -0.1160(5) 0.86511(10) 0.24306(18) 0.0354(5) Uani d . 1
H H11B 0.0261 0.8882 0.2637 0.042 Uiso calc R 1
H H11A -0.1638 0.8481 0.3039 0.042 Uiso calc R 1
C C12 -0.3044(4) 0.90854(11) 0.18944(19) 0.0350(5) Uani d . 1
H H12B -0.4500 0.8861 0.1764 0.042 Uiso calc R 1
H H12A -0.3232 0.9426 0.2349 0.042 Uiso calc R 1
C C13 -0.2069(5) 0.88196(12) 0.02852(19) 0.0434(7) Uani d . 1
H H13B -0.1629 0.8984 -0.0335 0.052 Uiso calc R 1
H H13A -0.3477 0.8581 0.0092 0.052 Uiso calc R 1
C C14 -0.0156(5) 0.83878(12) 0.0795(2) 0.0453(7) Uani d . 1
H H14B 0.0039 0.8049 0.0337 0.054 Uiso calc R 1
H H14A 0.1296 0.8613 0.0938 0.054 Uiso calc R 1
C C15 0.5813(4) 0.68515(12) 0.0633(2) 0.0385(6) Uani d . 1
H H15B 0.7308 0.6690 0.0534 0.046 Uiso calc R 1
H H15A 0.5968 0.7296 0.0728 0.046 Uiso calc R 1
C C16 0.4073(7) 0.67244(18) -0.0311(2) 0.0646(9) Uani d . 1
H H16C 0.3997 0.6287 -0.0439 0.097 Uiso calc R 1
H H16B 0.4534 0.6934 -0.0883 0.097 Uiso calc R 1
H H16A 0.2579 0.6872 -0.0212 0.097 Uiso calc R 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'
F F 0.0171 0.0103 '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
O1 Co1 O1 . 3_666 180.0
O1 Co1 O3 . . 86.72(6)
O1 Co1 O3 3_666 . 93.28(6)
O1 Co1 O3 . 3_666 93.28(6)
O1 Co1 O3 3_666 3_666 86.72(6)
O3 Co1 O3 . 3_666 180.0
O1 Co1 N3 . 4_676 89.26(7)
O1 Co1 N3 3_666 4_676 90.74(7)
O3 Co1 N3 . 4_676 92.87(7)
O3 Co1 N3 3_666 4_676 87.13(7)
O1 Co1 N3 . 2_545 90.74(7)
O1 Co1 N3 3_666 2_545 89.26(7)
O3 Co1 N3 . 2_545 87.13(7)
O3 Co1 N3 3_666 2_545 92.87(7)
N3 Co1 N3 4_676 2_545 180.0
C1 O1 Co1 . . 132.98(15)
C3 O3 Co1 . . 128.53(14)
C10 N1 C9 . . 119.29(19)
C10 N1 C15 . . 119.01(19)
C9 N1 C15 . . 121.63(18)
C7 N2 C14 . . 115.47(19)
C7 N2 C11 . . 119.79(18)
C14 N2 C11 . . 110.67(19)
C12 N3 C13 . . 108.25(18)
C12 N3 Co1 . 2 121.36(14)
C13 N3 Co1 . 2 109.46(14)
C12 N3 H3 . . 103(2)
C13 N3 H3 . . 109.0(19)
Co1 N3 H3 2 . 104.8(19)
O2 C1 O1 . . 123.4(2)
O2 C1 C2 . . 117.5(2)
O1 C1 C2 . . 119.1(2)
C10 C2 C3 . . 118.77(19)
C10 C2 C1 . . 116.4(2)
C3 C2 C1 . . 124.9(2)
O3 C3 C2 . . 125.91(19)
O3 C3 C4 . . 119.0(2)
C2 C3 C4 . . 115.09(19)
C5 C4 C9 . . 117.82(19)
C5 C4 C3 . . 119.5(2)
C9 C4 C3 . . 122.6(2)
C6 C5 C4 . . 121.2(2)
C6 C5 H5 . . 119.4
C4 C5 H5 . . 119.4
C5 C6 F1 . . 118.0(2)
C5 C6 C7 . . 122.9(2)
F1 C6 C7 . . 119.00(19)
C8 C7 N2 . . 122.9(2)
C8 C7 C6 . . 115.5(2)
N2 C7 C6 . . 121.3(2)
C7 C8 C9 . . 122.7(2)
C7 C8 H8 . . 118.6
C9 C8 H8 . . 118.6
N1 C9 C4 . . 118.57(19)
N1 C9 C8 . . 121.7(2)
C4 C9 C8 . . 119.7(2)
N1 C10 C2 . . 125.6(2)
N1 C10 H10 . . 117.2
C2 C10 H10 . . 117.2
N2 C11 C12 . . 110.32(19)
N2 C11 H11B . . 109.6
C12 C11 H11B . . 109.6
N2 C11 H11A . . 109.6
C12 C11 H11A . . 109.6
H11B C11 H11A . . 108.1
N3 C12 C11 . . 113.9(2)
N3 C12 H12B . . 108.8
C11 C12 H12B . . 108.8
N3 C12 H12A . . 108.8
C11 C12 H12A . . 108.8
H12B C12 H12A . . 107.7
N3 C13 C14 . . 114.0(2)
N3 C13 H13B . . 108.8
C14 C13 H13B . . 108.8
N3 C13 H13A . . 108.8
C14 C13 H13A . . 108.8
H13B C13 H13A . . 107.7
N2 C14 C13 . . 110.2(2)
N2 C14 H14B . . 109.6
C13 C14 H14B . . 109.6
N2 C14 H14A . . 109.6
C13 C14 H14A . . 109.6
H14B C14 H14A . . 108.1
N1 C15 C16 . . 113.1(2)
N1 C15 H15B . . 109.0
C16 C15 H15B . . 109.0
N1 C15 H15A . . 109.0
C16 C15 H15A . . 109.0
H15B C15 H15A . . 107.8
C15 C16 H16C . . 109.5
C15 C16 H16B . . 109.5
H16C C16 H16B . . 109.5
C15 C16 H16A . . 109.5
H16C C16 H16A . . 109.5
H16B C16 H16A . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O1 . 2.0635(19)
Co1 O1 3_666 2.0635(19)
Co1 O3 . 2.0837(15)
Co1 O3 3_666 2.0837(15)
Co1 N3 4_676 2.2436(18)
Co1 N3 2_545 2.2436(18)
F1 C6 . 1.361(3)
O1 C1 . 1.266(3)
O2W O2W 3_665 1.60(2)
O2 C1 . 1.241(3)
O3 C3 . 1.257(3)
N1 C10 . 1.350(3)
N1 C9 . 1.384(3)
N1 C15 . 1.482(3)
N2 C7 . 1.394(3)
N2 C14 . 1.454(3)
N2 C11 . 1.475(3)
N3 C12 . 1.462(3)
N3 C13 . 1.464(3)
N3 Co1 2 2.2436(18)
N3 H3 . 0.853(10)
C1 C2 . 1.509(3)
C2 C10 . 1.374(3)
C2 C3 . 1.435(3)
C3 C4 . 1.458(3)
C4 C5 . 1.402(3)
C4 C9 . 1.404(3)
C5 C6 . 1.355(3)
C5 H5 . 0.9300
C6 C7 . 1.420(3)
C7 C8 . 1.388(3)
C8 C9 . 1.406(3)
C8 H8 . 0.9300
C10 H10 . 0.9300
C11 C12 . 1.531(3)
C11 H11B . 0.9700
C11 H11A . 0.9700
C12 H12B . 0.9700
C12 H12A . 0.9700
C13 C14 . 1.527(3)
C13 H13B . 0.9700
C13 H13A . 0.9700
C14 H14B . 0.9700
C14 H14A . 0.9700
C15 C16 . 1.503(5)
C15 H15B . 0.9700
C15 H15A . 0.9700
C16 H16C . 0.9600
C16 H16B . 0.9600
C16 H16A . 0.9600
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
N3 H3 O2 2_655 0.853(10) 2.425(18) 3.179(3) 148(3) n
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
O3 Co1 O1 C1 . -8.5(2)
O3 Co1 O1 C1 3_666 171.5(2)
N3 Co1 O1 C1 4_676 -101.4(2)
N3 Co1 O1 C1 2_545 78.6(2)
O1 Co1 O3 C3 . -5.15(17)
O1 Co1 O3 C3 3_666 174.85(17)
N3 Co1 O3 C3 4_676 83.94(18)
N3 Co1 O3 C3 2_545 -96.06(18)
Co1 O1 C1 O2 . -166.00(19)
Co1 O1 C1 C2 . 16.6(3)
O2 C1 C2 C10 . -11.1(3)
O1 C1 C2 C10 . 166.5(2)
O2 C1 C2 C3 . 170.2(2)
O1 C1 C2 C3 . -12.2(3)
Co1 O3 C3 C2 . 9.0(3)
Co1 O3 C3 C4 . -169.10(14)
C10 C2 C3 O3 . -179.3(2)
C1 C2 C3 O3 . -0.6(3)
C10 C2 C3 C4 . -1.1(3)
C1 C2 C3 C4 . 177.59(19)
O3 C3 C4 C5 . -2.2(3)
C2 C3 C4 C5 . 179.47(19)
O3 C3 C4 C9 . 176.98(19)
C2 C3 C4 C9 . -1.3(3)
C9 C4 C5 C6 . -1.0(3)
C3 C4 C5 C6 . 178.2(2)
C4 C5 C6 F1 . 175.9(2)
C4 C5 C6 C7 . -1.2(4)
C14 N2 C7 C8 . 4.2(3)
C11 N2 C7 C8 . -132.1(2)
C14 N2 C7 C6 . -169.7(2)
C11 N2 C7 C6 . 54.0(3)
C5 C6 C7 C8 . 1.3(4)
F1 C6 C7 C8 . -175.87(19)
C5 C6 C7 N2 . 175.6(2)
F1 C6 C7 N2 . -1.6(3)
N2 C7 C8 C9 . -173.3(2)
C6 C7 C8 C9 . 0.9(3)
C10 N1 C9 C4 . -1.8(3)
C15 N1 C9 C4 . 175.3(2)
C10 N1 C9 C8 . 177.2(2)
C15 N1 C9 C8 . -5.8(3)
C5 C4 C9 N1 . -177.99(19)
C3 C4 C9 N1 . 2.8(3)
C5 C4 C9 C8 . 3.1(3)
C3 C4 C9 C8 . -176.1(2)
C7 C8 C9 N1 . 178.0(2)
C7 C8 C9 C4 . -3.1(3)
C9 N1 C10 C2 . -0.8(3)
C15 N1 C10 C2 . -177.9(2)
C3 C2 C10 N1 . 2.3(3)
C1 C2 C10 N1 . -176.5(2)
C7 N2 C11 C12 . -166.0(2)
C14 N2 C11 C12 . 55.8(3)
C13 N3 C12 C11 . 53.4(3)
Co1 N3 C12 C11 2 -178.87(15)
N2 C11 C12 N3 . -55.6(3)
C12 N3 C13 C14 . -54.2(3)
Co1 N3 C13 C14 2 171.57(19)
C7 N2 C14 C13 . 163.4(2)
C11 N2 C14 C13 . -56.5(3)
N3 C13 C14 N2 . 57.3(3)
C10 N1 C15 C16 . 102.7(3)
C9 N1 C15 C16 . -74.3(3)
