#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/18/8101813.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101813
loop_
_publ_author_name
'Z.-X. Li'
'X.-L. Zhang'
_publ_section_title
;
Crystal structure of diaquabis(5-chlorosalicylaldehydato)cobalt(II), 
Co(H₂O)₂(C₇H₄ClO₂)₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              427
_journal_page_last               428
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C14 H12 Cl2 Co O6'
_chemical_formula_weight         406.07
_chemical_name_systematic
; 
 diaquabis(5-chlorosalicylaldehydato)cobalt(II)
;
_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                 116.703(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.412(2)
_cell_length_b                   7.474(2)
_cell_length_c                   14.733(2)
_cell_measurement_reflns_used    1679
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.959
_cell_volume                     1516.1(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       omega/phi
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11892
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8514
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3150
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0393
_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)+(0.0438P)²+0.0468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                2178
_reflns_number_total             3150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1575.cff
_cod_data_source_block           diaquabis(5-chlorosalicylaldehydato)cobalt(II)
_cod_original_cell_volume        1516.1(3)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101813
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.49956(3) 0.25352(5) 0.12423(2) 0.02355(13) Uani 1 4 e d . . .
Cl1 Cl 1.00406(6) 0.25865(14) 0.51670(7) 0.0703(3) Uani 1 4 e d . . .
Cl2 Cl 0.01735(6) 0.00608(13) -0.25793(6) 0.0534(3) Uani 1 4 e d . . .
O1 O 0.58048(13) 0.2321(2) 0.27656(13) 0.0288(5) Uani 1 4 e d . . .
O2 O 0.62349(15) 0.2720(3) 0.10329(14) 0.0348(5) Uani 1 4 e d . . .
O3 O 0.41880(14) 0.2578(2) -0.02872(13) 0.0284(5) Uani 1 4 e d . . .
O4 O 0.37527(15) 0.2454(2) 0.14487(15) 0.0347(5) Uani 1 4 e d . . .
O5 O 0.48924(16) -0.0282(3) 0.11473(17) 0.0383(5) Uani 1 4 e d D . .
O6 O 0.50824(16) 0.5277(3) 0.13418(16) 0.0371(5) Uani 1 4 e d D . .
C1 C 0.7375(2) 0.2776(4) 0.2811(2) 0.0293(7) Uani 1 4 e d . . .
C2 C 0.6758(2) 0.2359(3) 0.3268(2) 0.0274(6) Uani 1 4 e d . . .
C3 C 0.7216(2) 0.1983(4) 0.4315(2) 0.0380(8) Uani 1 4 e d . . .
H3 H 0.6835 0.1691 0.4635 0.046 Uiso 1 4 e calc R . .
C4 C 0.8210(2) 0.2031(5) 0.4882(2) 0.0442(8) Uani 1 4 e d . . .
H4 H 0.8491 0.1752 0.5571 0.053 Uiso 1 4 e calc R . .
C5 C 0.8790(2) 0.2493(4) 0.4426(2) 0.0399(8) Uani 1 4 e d . . .
C6 C 0.8389(2) 0.2876(4) 0.3422(2) 0.0395(8) Uani 1 4 e d . . .
H6 H 0.8788 0.3210 0.3130 0.047 Uiso 1 4 e calc R . .
C7 C 0.7052(2) 0.2938(4) 0.1735(2) 0.0379(8) Uani 1 4 e d . . .
H7 H 0.7530 0.3251 0.1543 0.045 Uiso 1 4 e calc R . .
C8 C 0.2660(2) 0.1803(4) -0.0300(2) 0.0291(6) Uani 1 4 e d . . .
C9 C 0.3265(2) 0.2130(3) -0.0780(2) 0.0265(6) Uani 1 4 e d . . .
C10 C 0.2839(2) 0.1924(4) -0.1841(2) 0.0344(7) Uani 1 4 e d . . .
H10 H 0.3203 0.2195 -0.2184 0.041 Uiso 1 4 e calc R . .
C11 C 0.1899(2) 0.1331(4) -0.2387(2) 0.0375(8) Uani 1 4 e d . . .
H11 H 0.1641 0.1181 -0.3087 0.045 Uiso 1 4 e calc R . .
C12 C 0.1337(2) 0.0959(4) -0.1894(2) 0.0355(7) Uani 1 4 e d . . .
C13 C 0.1695(2) 0.1224(4) -0.0885(2) 0.0352(7) Uani 1 4 e d . . .
H13 H 0.1300 0.1023 -0.0569 0.042 Uiso 1 4 e calc R . .
C14 C 0.2950(2) 0.2024(4) 0.0770(2) 0.0368(8) Uani 1 4 e d . . .
H14 H 0.2470 0.1814 0.0975 0.044 Uiso 1 4 e calc R . .
H5A H 0.474(2) -0.087(3) 0.1524(19) 0.043(10) Uiso 1 4 e d D . .
H6A H 0.530(2) 0.588(3) 0.1020(19) 0.037(9) Uiso 1 4 e d D . .
H5B H 0.515(2) -0.092(3) 0.088(2) 0.046(10) Uiso 1 4 e d D . .
H6B H 0.4805(19) 0.590(3) 0.160(2) 0.035(9) Uiso 1 4 e d D . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O3 176.37(7) . . y
O1 Co1 O6 90.67(8) . . y
O3 Co1 O6 92.95(8) . . y
O1 Co1 O4 89.12(8) . . y
O3 Co1 O4 90.99(8) . . y
O6 Co1 O4 93.08(8) . . y
O1 Co1 O2 91.17(7) . . y
O3 Co1 O2 88.86(8) . . y
O6 Co1 O2 84.79(8) . . y
O4 Co1 O2 177.85(8) . . y
O1 Co1 O5 89.16(8) . . y
O3 Co1 O5 87.23(8) . . y
O6 Co1 O5 179.24(9) . . y
O4 Co1 O5 86.18(8) . . y
O2 Co1 O5 95.96(8) . . y
C2 O1 Co1 126.71(17) . . ?
C7 O2 Co1 123.21(18) . . ?
C9 O3 Co1 125.53(16) . . ?
C14 O4 Co1 123.02(18) . . ?
Co1 O5 H5A 121.7(19) . . ?
Co1 O5 H5B 124.6(19) . . ?
H5A O5 H5B 111(2) . . ?
Co1 O6 H6A 122.0(18) . . ?
Co1 O6 H6B 124.1(17) . . ?
H6A O6 H6B 113(2) . . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 C7 115.7(3) . . ?
C2 C1 C7 124.4(3) . . ?
O1 C2 C3 119.7(2) . . ?
O1 C2 C1 123.6(2) . . ?
C3 C2 C1 116.7(3) . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 Cl1 120.7(2) . . ?
C4 C5 Cl1 118.8(2) . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
O2 C7 C1 129.3(3) . . ?
O2 C7 H7 115.4 . . ?
C1 C7 H7 115.4 . . ?
C13 C8 C9 119.8(2) . . ?
C13 C8 C14 115.3(2) . . ?
C9 C8 C14 125.0(3) . . ?
O3 C9 C10 119.4(2) . . ?
O3 C9 C8 123.8(2) . . ?
C10 C9 C8 116.8(2) . . ?
C11 C10 C9 121.9(3) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 Cl2 119.9(2) . . ?
C11 C12 Cl2 119.7(2) . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
O4 C14 C8 128.5(3) . . ?
O4 C14 H14 115.8 . . ?
C8 C14 H14 115.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.025(2) . y
Co1 O3 2.027(2) . y
Co1 O6 2.055(2) . y
Co1 O4 2.071(2) . y
Co1 O2 2.072(2) . y
Co1 O5 2.112(2) . y
Cl1 C5 1.738(3) . ?
Cl2 C12 1.748(3) . ?
O1 C2 1.316(3) . ?
O2 C7 1.230(3) . ?
O3 C9 1.316(3) . ?
O4 C14 1.234(3) . ?
O5 H5A 0.826(9) . ?
O5 H5B 0.829(10) . ?
O6 H6A 0.830(9) . ?
O6 H6B 0.832(9) . ?
C1 C6 1.412(4) . ?
C1 C2 1.424(4) . ?
C1 C7 1.437(4) . ?
C2 C3 1.406(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.353(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.410(4) . ?
C8 C9 1.423(4) . ?
C8 C14 1.442(4) . ?
C9 C10 1.405(4) . ?
C10 C11 1.377(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.349(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5B O3 0.829(10) 2.031(10) 2.859(3) 177(3) 3_655
O5 H5A O1 0.826(9) 2.096(12) 2.911(3) 169(3) 2_645
O6 H6B O1 0.832(9) 1.916(10) 2.748(3) 178(3) 2_655
O6 H6A O3 0.830(9) 1.967(10) 2.797(3) 177(3) 3_665
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Co1 O1 C2 91.6(11) . . . . ?
O6 Co1 O1 C2 -83.6(2) . . . . ?
O4 Co1 O1 C2 -176.7(2) . . . . ?
O2 Co1 O1 C2 1.2(2) . . . . ?
O5 Co1 O1 C2 97.1(2) . . . . ?
O1 Co1 O2 C7 -11.0(2) . . . . ?
O3 Co1 O2 C7 172.6(2) . . . . ?
O6 Co1 O2 C7 79.5(2) . . . . ?
O4 Co1 O2 C7 86.6(19) . . . . ?
O5 Co1 O2 C7 -100.3(2) . . . . ?
O1 Co1 O3 C9 74.5(11) . . . . ?
O6 Co1 O3 C9 -110.3(2) . . . . ?
O4 Co1 O3 C9 -17.2(2) . . . . ?
O2 Co1 O3 C9 165.0(2) . . . . ?
O5 Co1 O3 C9 68.9(2) . . . . ?
O1 Co1 O4 C14 -158.5(2) . . . . ?
O3 Co1 O4 C14 17.8(2) . . . . ?
O6 Co1 O4 C14 110.9(2) . . . . ?
O2 Co1 O4 C14 103.8(19) . . . . ?
O5 Co1 O4 C14 -69.3(2) . . . . ?
Co1 O1 C2 C3 -172.5(2) . . . . ?
Co1 O1 C2 C1 7.8(4) . . . . ?
C6 C1 C2 O1 176.7(3) . . . . ?
C7 C1 C2 O1 -9.8(4) . . . . ?
C6 C1 C2 C3 -3.0(4) . . . . ?
C7 C1 C2 C3 170.5(3) . . . . ?
O1 C2 C3 C4 -178.9(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C3 C4 C5 Cl1 178.7(3) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
Cl1 C5 C6 C1 179.0(2) . . . . ?
C2 C1 C6 C5 3.4(4) . . . . ?
C7 C1 C6 C5 -170.6(3) . . . . ?
Co1 O2 C7 C1 13.0(4) . . . . ?
C6 C1 C7 O2 171.8(3) . . . . ?
C2 C1 C7 O2 -1.9(5) . . . . ?
Co1 O3 C9 C10 -169.03(19) . . . . ?
Co1 O3 C9 C8 9.8(4) . . . . ?
C13 C8 C9 O3 -176.2(3) . . . . ?
C14 C8 C9 O3 4.2(4) . . . . ?
C13 C8 C9 C10 2.7(4) . . . . ?
C14 C8 C9 C10 -177.0(3) . . . . ?
O3 C9 C10 C11 175.2(3) . . . . ?
C8 C9 C10 C11 -3.7(4) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C10 C11 C12 C13 2.0(5) . . . . ?
C10 C11 C12 Cl2 -175.6(2) . . . . ?
C11 C12 C13 C8 -3.0(5) . . . . ?
Cl2 C12 C13 C8 174.6(2) . . . . ?
C9 C8 C13 C12 0.6(4) . . . . ?
C14 C8 C13 C12 -179.7(3) . . . . ?
Co1 O4 C14 C8 -11.6(4) . . . . ?
C13 C8 C14 O4 177.4(3) . . . . ?
C9 C8 C14 O4 -2.9(5) . . . . ?
