#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/42/2014214.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_2014214
loop_
_publ_author_name
'Gao, Shan'
'Liu, Ji-Wei'
'Huo, Li-Hua'
'Ng, Seik Weng'
'Sun, Zhi-Zhong'
'Gao, Jin-Sheng'
_publ_section_title
catena-Poly[[diaquabis(2-chloronicotinato-κ²O,O')cadmium(II)]-μ-2-chloronicotinato-κ³O,O':N]
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m363
_journal_page_last               m365
_journal_paper_doi               10.1107/S0108270104013435
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd(C~6~H~3~ClNO~2~)~2~(H~2~O)~2~]'
_chemical_formula_moiety         'C12 H10 Cd Cl2 N2 O6'
_chemical_formula_sum            'C12 H10 Cd Cl2 N2 O6'
_chemical_formula_weight         461.53
_chemical_name_systematic
;
catena-Poly[diaquabis(2-chloronicotinato)cadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.577(2)
_cell_length_b                   8.112(2)
_cell_length_c                   19.661(4)
_cell_measurement_reflns_used    13628
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     1624.8(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14573
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3725
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0367P)²+1.7742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                3444
_reflns_number_total             3725
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob1179.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014214
_cod_database_fobs_code          2014214
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_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
_atom_site_type_symbol
Cd1 0.66495(2) 0.56488(2) 0.639830(10) 0.02798(8) Uani d . 1 . . Cd
Cl1 1.08628(9) 0.62550(10) 0.57512(4) 0.0559(2) Uani d . 1 . . Cl
Cl2 0.55744(8) -0.05524(8) 0.64947(4) 0.0406(2) Uani d . 1 . . Cl
O1 0.8886(2) 0.5384(3) 0.6588(2) 0.0526(6) Uani d . 1 . . O
O2 0.8511(2) 0.7805(3) 0.69850(10) 0.0457(5) Uani d . 1 . . O
O3 0.6733(2) 0.2749(2) 0.64686(9) 0.0359(4) Uani d . 1 . . O
O4 0.6454(2) 0.3743(2) 0.53950(10) 0.0367(4) Uani d . 1 . . O
O1W 0.4382(2) 0.5499(2) 0.60210(10) 0.0338(4) Uani d D 1 . . O
H1W1 0.409(3) 0.577(4) 0.5591(6) 0.041 Uiso d D 1 . . H
H1W2 0.401(3) 0.609(4) 0.6270(10) 0.041 Uiso d D 1 . . H
O2W 0.6377(2) 0.5898(3) 0.74940(10) 0.0372(4) Uani d D 1 . . O
H2W1 0.640(3) 0.491(2) 0.764(2) 0.045 Uiso d D 1 . . H
H2W2 0.701(2) 0.644(3) 0.7760(10) 0.045 Uiso d D 1 . . H
N1 1.2807(2) 0.7104(4) 0.68010(10) 0.0449(6) Uani d . 1 . . N
N2 0.6561(2) -0.2104(3) 0.56140(10) 0.0318(5) Uani d . 1 . . N
C1 1.1523(3) 0.6872(4) 0.6624(2) 0.0358(6) Uani d . 1 . . C
C2 1.0720(3) 0.7093(3) 0.7069(2) 0.0335(6) Uani d . 1 . . C
C3 1.1323(3) 0.7639(4) 0.7744(2) 0.0415(6) Uani d . 1 . . C
C4 1.2672(3) 0.7871(4) 0.7949(2) 0.0465(7) Uani d . 1 . . C
C5 1.3379(3) 0.7585(4) 0.7468(2) 0.0493(8) Uani d . 1 . . C
C6 0.9267(3) 0.6742(4) 0.6861(2) 0.0343(6) Uani d . 1 . . C
C7 0.6357(3) -0.0593(3) 0.58250(10) 0.0274(5) Uani d . 1 . . C
C8 0.6720(3) 0.0850(3) 0.55440(10) 0.0298(5) Uani d . 1 . . C
C9 0.7286(4) 0.0649(4) 0.4987(2) 0.0471(8) Uani d . 1 . . C
C10 0.7498(4) -0.0907(4) 0.4760(2) 0.0560(10) Uani d . 1 . . C
C11 0.7142(3) -0.2252(4) 0.5090(2) 0.0429(7) Uani d . 1 . . C
C12 0.6607(3) 0.2566(3) 0.58210(10) 0.0279(5) Uani d . 1 . . C
H3 1.0827 0.7851 0.8059 0.050 Uiso calc R 1 . . H
H4 1.3092 0.8214 0.8405 0.056 Uiso calc R 1 . . H
H5 1.4284 0.7730 0.7608 0.059 Uiso calc R 1 . . H
H9 0.7521 0.1570 0.4767 0.057 Uiso calc R 1 . . H
H10 0.7878 -0.1044 0.4388 0.067 Uiso calc R 1 . . H
H11 0.7310 -0.3302 0.4944 0.051 Uiso calc R 1 . . 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'
Cd Cd -0.8075 1.2024 '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 Cd1 O3 . . 82.91(8) yes
O1 Cd1 O4 . . 86.14(9) yes
O1 Cd1 O1W . . 167.71(8) yes
O1 Cd1 N2 . 1_565 92.08(9) yes
O3 Cd1 O4 . . 54.26(6) yes
O3 Cd1 N2 . 1_565 143.05(7) yes
O2 Cd1 O1 . . 51.80(9) yes
O2 Cd1 O3 . . 128.36(8) yes
O2 Cd1 O4 . . 130.72(7) yes
O2 Cd1 O1W . . 139.23(7) yes
O2 Cd1 O2W . . 78.26(8) yes
O2 Cd1 N2 . 1_565 70.8(9) yes
O1W Cd1 O3 . . 89.17(7) yes
O1W Cd1 O4 . . 81.60(7) yes
O1W Cd1 N2 . 1_565 88.60(8) yes
O2W Cd1 O1 . . 104.07(9) yes
O2W Cd1 O3 . . 92.63(7) yes
O2W Cd1 O4 . . 144.37(7) yes
O2W Cd1 O1W . . 85.61(8) yes
O2W Cd1 N2 . 1_565 123.93(8) yes
Cd1 O1W H1W1 . . 112(2) no
Cd1 O1W H1W2 . . 113(2) no
Cd1 O2W H2W1 . . 104(2) no
Cd1 O2W H2W2 . . 110(2) no
O1 C6 O2 . . 123.3(3) no
O1 C6 C2 . . 118.2(2) no
O2 C6 C2 . . 118.5(3) no
O3 C12 C8 . . 118.6(2) no
O4 C12 O3 . . 123.3(2) no
O4 C12 C8 . . 118.1(2) no
N1 C1 C2 . . 125.2(3) no
N1 C1 Cl1 . . 114.2(2) no
N1 C5 C4 . . 122.3(3) no
N1 C5 H5 . . 118.8 no
N2 Cd1 O4 1_565 . 88.96(7) no
N2 C7 C8 . . 124.5(2) no
N2 C7 Cl2 . . 113.9(2) no
N2 C11 C10 . . 122.2(3) no
N2 C11 H11 . . 118.9 no
C1 N1 C5 . . 117.3(3) no
C1 C2 C6 . . 123.9(3) no
C2 C1 Cl1 . . 120.5(2) no
C2 C3 C4 . . 119.7(3) no
C2 C3 H3 . . 120.1 no
C3 C2 C1 . . 116.4(3) no
C3 C2 C6 . . 119.7(2) no
C3 C4 H4 . . 120.5 no
C4 C3 H3 . . 120.1 no
C4 C5 H5 . . 118.8 no
C5 C4 C3 . . 119.0(3) no
C5 C4 H4 . . 120.5 no
C6 O1 Cd1 . . 100.7(2) no
C7 N2 Cd1 . 1_545 119.1(2) no
C7 N2 C11 . . 118.0(2) no
C7 C8 C9 . . 115.9(2) no
C7 C8 C12 . . 125.1(2) no
C8 C7 Cl2 . . 121.6(2) no
C8 C9 H9 . . 119.9 no
C9 C8 C12 . . 118.9(2) no
C9 C10 H10 . . 120.5 no
C10 C9 C8 . . 120.3(3) no
C10 C9 H9 . . 119.9 no
C10 C11 H11 . . 118.9 no
C11 N2 Cd1 . 1_545 119.0(2) no
C11 C10 C9 . . 119.1(3) no
C11 C10 H10 . . 120.5 no
C12 O3 Cd1 . . 93.8(2) no
C12 O4 Cd1 . . 88.6(2) no
H1W1 O1W H1W2 . . 109(2) no
H2W1 O2W H2W2 . . 109(2) no
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
Cd1 O1 . 2.304(2) yes
Cd1 O2 . 2.654(3) yes
Cd1 O3 . 2.356(2) yes
Cd1 O4 . 2.470(2) yes
Cd1 O1W . 2.315(2) yes
Cd1 O2W . 2.258(2) yes
Cd1 N2 1_565 2.374(2) yes
Cl1 C1 . 1.744(3) no
Cl2 C7 . 1.734(3) no
O1 C6 . 1.244(4) no
O2 C6 . 1.244(3) no
O3 C12 . 1.253(3) no
O4 C12 . 1.251(3) no
O1W H1W1 . 0.85(2) no
O1W H1W2 . 0.85(3) no
O2W H2W1 . 0.85(3) no
O2W H2W2 . 0.85(3) no
N1 C1 . 1.322(4) no
N1 C5 . 1.346(4) no
N2 C7 . 1.330(3) no
N2 Cd1 1_545 2.374(2) no
N2 C11 . 1.340(4) no
C1 C2 . 1.385(4) no
C2 C3 . 1.381(4) no
C2 C6 . 1.508(4) no
C3 C4 . 1.388(5) no
C3 H3 . 0.9300 no
C4 C5 . 1.374(5) no
C4 H4 . 0.9300 no
C5 H5 . 0.9300 no
C8 C7 . 1.392(3) no
C8 C9 . 1.392(4) no
C8 C12 . 1.511(3) no
C9 C10 . 1.378(4) no
C9 H9 . 0.9300 no
C10 C11 . 1.373(4) no
C10 H10 . 0.9300 no
C11 H11 . 0.9300 no
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
O1W H1W1 O4 3_666 0.85(2) 1.91(2) 2.755(3) 175(3) yes
O1W H1W2 N1 1_455 0.85(3) 2.03(3) 2.863(3) 167(3) yes
O2W H2W1 O2 2_646 0.85(3) 1.85(3) 2.700(3) 177(3) yes
O2W H2W2 O3 2_656 0.85(3) 2.03(3) 2.867(3) 168(3) yes
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
_geom_torsion_publ_flag
Cd1 O1 C6 O2 . 2.2(3) no
Cd1 O1 C6 C2 . -179.7(2) no
Cd1 O3 C12 O4 . -2.2(3) no
Cd1 O3 C12 C8 . 174.2(2) no
Cd1 O4 C12 O3 . 2.1(3) no
Cd1 O4 C12 C8 . -174.4(2) no
Cd1 N2 C7 C8 1_545 156.8(2) no
Cd1 N2 C7 Cl2 1_545 -23.6(3) no
Cd1 N2 C11 C10 1_545 -159.1(3) no
C11 N2 C7 Cl2 . 178.9(2) no
C11 N2 C7 C8 . -0.7(4) no
Cl1 C1 C2 C3 . -177.8(2) no
Cl1 C1 C2 C6 . 3.5(4) no
O1 Cd1 O3 C12 . -89.2(2) no
O1 Cd1 O4 C12 . 82.9(2) no
O3 Cd1 O1 C6 . -154.4(2) no
O3 Cd1 O4 C12 . -1.2(2) no
O4 Cd1 O1 C6 . 151.2(2) no
O4 Cd1 O3 C12 . 1.2(2) no
O1W Cd1 O1 C6 . 155.4(3) no
O1W Cd1 O3 C12 . 81.4(2) no
O1W Cd1 O4 C12 . -96.2(2) no
O2W Cd1 O4 C12 . -26.0(2) no
O2W Cd1 O1 C6 . -63.4(2) no
O2W Cd1 O3 C12 . 167.0(2) no
N1 C1 C2 C3 . 1.6(5) no
N1 C1 C2 C6 . -177.1(3) no
N2 Cd1 O1 C6 1_565 62.4(2) no
N2 Cd1 O3 C12 1_565 -5.2(2) no
N2 Cd1 O4 C12 1_565 175.0(2) no
C1 N1 C5 C4 . -1.6(5) no
C1 C2 C3 C4 . -2.5(4) no
C1 C2 C6 O1 . 50.2(4) no
C1 C2 C6 O2 . -131.6(3) no
C2 C3 C4 C5 . 1.5(5) no
C3 C2 C6 O1 . -128.5(3) no
C3 C2 C6 O2 . 49.8(4) no
C3 C4 C5 N1 . 0.7(6) no
C5 N1 C1 C2 . 0.4(5) no
C5 N1 C1 Cl1 . 179.9(3) no
C6 C2 C3 C4 . 176.3(3) no
C7 N2 C11 C10 . -1.6(5) no
C7 C8 C12 O3 . 31.4(4) no
C7 C8 C12 O4 . -151.9(3) no
C7 C8 C9 C10 . -2.2(5) no
C8 C9 C10 C11 . 0.1(6) no
C9 C8 C12 O3 . -145.3(3) no
C9 C8 C12 O4 . 31.4(4) no
C9 C8 C7 N2 . 2.6(4) no
C9 C8 C7 Cl2 . -177.1(2) no
C9 C10 C11 N2 . 1.8(6) no
C12 C8 C7 N2 . -174.2(2) no
C12 C8 C7 Cl2 . 6.1(4) no
C12 C8 C9 C10 . 174.8(3) no
