#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/59/2005986.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_2005986
loop_
_publ_author_name
'Mowat, C. G.'
'Parsons, S.'
'Solan, G. A.'
'Winpenny, R. E. P.'
_publ_section_title
;Bis(6-chloro-2-pyridonato-N,O)(4,4'-dimethyl-2,2'-bipyridine-N,N')zinc(II)
 Hydrate at 150 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              282
_journal_page_last               283
_journal_paper_doi               10.1107/S0108270196013868
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Zn (C12 H12 N2) (C5 H3 Cl N O)2] , H2 O'
_chemical_formula_sum            'C22 H20 Cl2 N4 O3 Zn'
_chemical_formula_weight         524.69
_chemical_name_systematic
;
4,4'-Dimethylbipyridine-bis(6-chloro-2-pyridonato)zinc hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                97.39(5)
_cell_angle_beta                 99.85(5)
_cell_angle_gamma                113.16(3)
_cell_formula_units_Z            2
_cell_length_a                   8.995(6)
_cell_length_b                   9.748(7)
_cell_length_c                   14.655(11)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1136.5(15)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990)'
_computing_data_reduction        'XRED (Stoe & Cie, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device
;
Stoe Stadi-4 diffractometer equipped with an Oxford Cryosystems variable
temperature device (Cosier & Glazer, 1986)
;
_diffrn_measurement_device_type
;
Stoe Stadi-4 diffractometer equipped with an Oxford Cryosystems variable
temperature device (Cosier & Glazer, 1986)
;
_diffrn_measurement_method       'ω-θ 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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5899
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.793
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    'H atoms riding, U(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_obs          0.0443
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+( 0.0580P)²+0.1993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1086
_refine_ls_wR_factor_obs         0.0962
_reflns_number_observed          3023
_reflns_number_total             4022
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1147.cif
_cod_data_source_block           zn2chp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(
0.0580P)^2^+0.1993P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[\s^2^(Fo^2^)+( 0.0580P)^2^+0.1993P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1136.5(14)
_cod_database_code               2005986
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Zn 1 0.28796(5) 0.78131(5) 0.31361(3) 0.02511(15) Uani d . Zn
Cl1R 1 0.24089(12) 0.48602(11) 0.07212(7) 0.0379(3) Uani d . Cl
Cl2R 1 0.19870(13) 0.85646(12) 0.02946(7) 0.0383(3) Uani d . Cl
O1R 1 0.5453(3) 0.9139(3) 0.3381(2) 0.0315(6) Uani d . O
O2R 1 0.2211(3) 0.9474(3) 0.3651(2) 0.0317(6) Uani d . O
N1 1 0.0625(3) 0.5840(3) 0.2661(2) 0.0230(7) Uani d . N
N1' 1 0.2995(4) 0.6664(3) 0.4238(2) 0.0244(7) Uani d . N
N1R 1 0.4232(3) 0.7199(3) 0.2123(2) 0.0233(7) Uani d . N
N2R 1 0.2037(3) 0.9176(3) 0.2085(2) 0.0250(7) Uani d . N
C2 1 -0.0520(4) 0.5512(4) 0.1854(3) 0.0272(8) Uani d . C
H2 1 -0.0285(4) 0.6183(4) 0.1428(3) 0.033 Uiso calc R H
C3 1 -0.2027(5) 0.4239(4) 0.1614(3) 0.0277(8) Uani d . C
H3 1 -0.2815(5) 0.4048(4) 0.1037(3) 0.033 Uiso calc R H
C4 1 -0.2379(4) 0.3241(4) 0.2223(3) 0.0258(8) Uani d . C
C5 1 -0.1174(4) 0.3551(4) 0.3050(3) 0.0223(8) Uani d . C
H5 1 -0.1366(4) 0.2875(4) 0.3474(3) 0.027 Uiso calc R H
C6 1 0.0325(4) 0.4868(4) 0.3252(2) 0.0202(7) Uani d . C
C2' 1 0.1676(4) 0.5297(4) 0.4121(3) 0.0209(7) Uani d . C
C3' 1 0.1625(4) 0.4371(4) 0.4767(3) 0.0234(8) Uani d . C
H3' 1 0.0683(4) 0.3421(4) 0.4670(3) 0.028 Uiso calc R H
C4' 1 0.2944(5) 0.4823(4) 0.5557(3) 0.0266(8) Uani d . C
C5' 1 0.4283(5) 0.6248(5) 0.5678(3) 0.0306(9) Uani d . C
H5' 1 0.5203(5) 0.6611(5) 0.6214(3) 0.037 Uiso calc R H
C6' 1 0.4251(4) 0.7124(4) 0.5008(3) 0.0286(9) Uani d . C
H6' 1 0.5162(4) 0.8093(4) 0.5099(3) 0.034 Uiso calc R H
C44 1 -0.4039(5) 0.1872(5) 0.1997(3) 0.0391(10) Uani d . C
H44A 1 -0.4156(5) 0.1408(5) 0.2551(3) 0.059 Uiso calc R H
H44B 1 -0.4104(5) 0.1123(5) 0.1459(3) 0.059 Uiso calc R H
H44C 1 -0.4937(5) 0.2194(5) 0.1834(3) 0.059 Uiso calc R H
C44' 1 0.2930(5) 0.3810(5) 0.6244(3) 0.0354(9) Uani d . C
H44D 1 0.3914(5) 0.4343(5) 0.6776(3) 0.053 Uiso calc R H
H44E 1 0.2945(5) 0.2870(5) 0.5924(3) 0.053 Uiso calc R H
H44F 1 0.1919(5) 0.3553(5) 0.6481(3) 0.053 Uiso calc R H
C12R 1 0.5624(4) 0.8436(4) 0.2635(3) 0.0266(8) Uani d . C
C13R 1 0.7112(5) 0.8872(5) 0.2312(3) 0.0353(10) Uani d . C
H13R 1 0.8108(5) 0.9710(5) 0.2675(3) 0.042 Uiso calc R H
C14R 1 0.7086(5) 0.8072(5) 0.1475(3) 0.0433(12) Uani d . C
H14R 1 0.8075(5) 0.8365(5) 0.1252(3) 0.052 Uiso calc R H
C15R 1 0.5638(5) 0.6828(5) 0.0935(3) 0.0397(10) Uani d . C
H15R 1 0.5604(5) 0.6278(5) 0.0342(3) 0.048 Uiso calc R H
C16R 1 0.4264(5) 0.6445(4) 0.1312(3) 0.0282(9) Uani d . C
C22R 1 0.1914(4) 0.9952(4) 0.2889(3) 0.0256(8) Uani d . C
C23R 1 0.1502(4) 1.1207(4) 0.2851(3) 0.0306(9) Uani d . C
H23R 1 0.1374(4) 1.1735(4) 0.3403(3) 0.037 Uiso calc R H
C24R 1 0.1289(5) 1.1647(4) 0.2004(3) 0.0317(9) Uani d . C
H24R 1 0.1029(5) 1.2498(4) 0.1976(3) 0.038 Uiso calc R H
C25R 1 0.1447(4) 1.0874(4) 0.1186(3) 0.0295(9) Uani d . C
H25R 1 0.1313(4) 1.1173(4) 0.0596(3) 0.035 Uiso calc R H
C26R 1 0.1811(4) 0.9646(4) 0.1287(3) 0.0255(8) Uani d . C
O1S 1 0.8545(4) 0.1083(4) 0.4575(2) 0.0453(8) Uani d D O
H1S 1 0.7549(25) 0.0558(53) 0.4249(26) 0.068 Uiso d D H
H2S 1 0.8575(54) 0.0889(57) 0.5124(15) 0.068 Uiso d D H
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'
Zn Zn 0.2839 1.4301 '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_publ_flag
O2R Zn N1' 104.47(12) y
O2R Zn O1R 98.85(12) y
N1' Zn O1R 96.84(12) y
O2R Zn N1 104.38(13) y
N1' Zn N1 78.48(13) y
O1R Zn N1 156.75(11) y
O2R Zn N1R 143.74(11) y
N1' Zn N1R 107.92(12) y
O1R Zn N1R 61.72(12) y
N1 Zn N1R 97.72(13) y
O2R Zn N2R 60.62(11) y
N1' Zn N2R 161.43(11) y
O1R Zn N2R 96.50(11) y
N1 Zn N2R 94.00(12) y
N1R Zn N2R 89.80(11) y
C12R O1R Zn 95.6(2) ?
C22R O2R Zn 100.1(2) ?
C2 N1 C6 118.9(3) ?
C2 N1 Zn 125.7(2) ?
C6 N1 Zn 115.3(2) ?
C6' N1' C2' 118.5(3) ?
C6' N1' Zn 126.3(2) ?
C2' N1' Zn 115.2(2) ?
C16R N1R C12R 119.6(3) ?
C16R N1R Zn 152.1(2) ?
C12R N1R Zn 87.3(2) ?
C26R N2R C22R 118.7(3) ?
C26R N2R Zn 157.2(2) ?
C22R N2R Zn 83.5(2) ?
N1 C2 C3 122.7(3) ?
C2 C3 C4 119.3(3) ?
C3 C4 C5 118.3(3) ?
C3 C4 C44 120.5(3) ?
C5 C4 C44 121.2(3) ?
C4 C5 C6 119.4(3) ?
N1 C6 C5 121.3(3) ?
N1 C6 C2' 115.6(3) ?
C5 C6 C2' 123.1(3) ?
N1' C2' C3' 121.6(3) ?
N1' C2' C6 115.3(3) ?
C3' C2' C6 123.1(3) ?
C2' C3' C4' 120.3(3) ?
C3' C4' C5' 117.6(3) ?
C3' C4' C44' 120.8(3) ?
C5' C4' C44' 121.6(4) ?
C6' C5' C4' 119.2(4) ?
N1' C6' C5' 122.8(3) ?
O1R C12R N1R 115.2(3) ?
O1R C12R C13R 125.3(4) ?
N1R C12R C13R 119.6(4) ?
C14R C13R C12R 118.9(4) ?
C13R C14R C15R 121.5(4) ?
C16R C15R C14R 116.1(4) ?
N1R C16R C15R 124.3(4) ?
N1R C16R Cl1R 115.5(3) ?
C15R C16R Cl1R 120.1(3) ?
O2R C22R N2R 115.7(3) ?
O2R C22R C23R 124.5(3) ?
N2R C22R C23R 119.8(3) ?
C24R C23R C22R 118.9(4) ?
C23R C24R C25R 121.4(4) ?
C26R C25R C24R 115.6(4) ?
N2R C26R C25R 125.6(4) ?
N2R C26R Cl2R 115.1(3) ?
C25R C26R Cl2R 119.3(3) ?
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
Zn O2R . 2.039(3) y
Zn N1' . 2.091(3) y
Zn O1R . 2.097(3) y
Zn N1 . 2.098(3) y
Zn N1R . 2.237(3) y
Zn N2R . 2.373(3) y
Cl1R C16R . 1.748(4) ?
Cl2R C26R . 1.751(4) ?
O1R C12R . 1.280(5) ?
O2R C22R . 1.290(5) ?
N1 C2 . 1.338(5) ?
N1 C6 . 1.345(4) ?
N1' C6' . 1.336(5) ?
N1' C2' . 1.357(4) ?
N1R C16R . 1.325(5) ?
N1R C12R . 1.357(5) ?
N2R C26R . 1.323(5) ?
N2R C22R . 1.361(5) ?
C2 C3 . 1.380(5) ?
C3 C4 . 1.387(5) ?
C4 C5 . 1.390(5) ?
C4 C44 . 1.506(5) ?
C5 C6 . 1.399(5) ?
C6 C2' . 1.487(5) ?
C2' C3' . 1.383(5) ?
C3' C4' . 1.389(5) ?
C4' C5' . 1.400(5) ?
C4' C44' . 1.497(5) ?
C5' C6' . 1.386(5) ?
C12R C13R . 1.420(5) ?
C13R C14R . 1.357(6) ?
C14R C15R . 1.397(6) ?
C15R C16R . 1.377(5) ?
C22R C23R . 1.415(5) ?
C23R C24R . 1.372(6) ?
C24R C25R . 1.392(6) ?
C25R C26R . 1.378(5) ?
