#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/74/2207408.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_2207408
loop_
_publ_author_name
'Lu, Zhen-Zhong'
'Gao, Shan'
'Ng, Seik Weng'
_publ_section_title
catena-Poly[[diaqua(2-chloronicotinato-κ²O,O')erbium(III)]-di-μ-2-chloronicotinato-κ⁴O:O']
_journal_coeditor_code           XU6066
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2343
_journal_page_last               m2345
_journal_paper_doi               10.1107/S160053680503312X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Er (C6 H3 Cl1 N1 O2)3 (H2 O1)2]'
_chemical_formula_moiety         'C18 H13 Cl3 Er N3 O8'
_chemical_formula_sum            'C18 H13 Cl3 Er N3 O8'
_chemical_formula_weight         672.92
_chemical_name_systematic
;
catena-Poly[[diaqua(2-chloronicotinato-κ²O,O')erbium(III)]-di-μ-2-
chloronicotinato-κ⁴O:O']
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.324(3)
_cell_length_b                   14.130(3)
_cell_length_c                   9.614(2)
_cell_measurement_reflns_used    9329
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2151.2(8)
_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      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_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  0.066
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10139
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.327
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2464
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.035P)²+5.2256P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                2317
_reflns_number_total             2464
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu6066.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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207408
_cod_database_fobs_code          2207408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Er1 0.5000 0.51055(2) 0.7500 0.02379(12) Uani d S 1 . . Er
Cl1 0.2820(2) 0.7259(3) 0.2022(4) 0.0482(9) Uani d PD 0.530(10) A 1 Cl
N1 0.1607(14) 0.710(2) 0.331(3) 0.042(2) Uani d PDU 0.530(10) A 1 N
C1 0.2353(14) 0.6741(19) 0.328(2) 0.032(3) Uani d PDU 0.530(10) A 1 C
C2 0.2762(8) 0.6034(14) 0.418(2) 0.0269(14) Uani d PDU 0.530(10) A 1 C
C3 0.2378(8) 0.5667(9) 0.5197(16) 0.035(3) Uani d PDU 0.530(10) A 1 C
H3 0.2639 0.5193 0.5820 0.041 Uiso calc PR 0.530(10) A 1 H
C4 0.1600(8) 0.6019(8) 0.5271(14) 0.042(2) Uani d PDU 0.530(10) A 1 C
H4 0.1318 0.5793 0.5935 0.051 Uiso calc PR 0.530(10) A 1 H
C5 0.1268(19) 0.6719(12) 0.431(2) 0.048(3) Uani d PDU 0.530(10) A 1 C
H5 0.0745 0.6955 0.4368 0.057 Uiso calc PR 0.530(10) A 1 H
Cl1' 0.2605(3) 0.6826(3) 0.1677(4) 0.0482(9) Uani d PD 0.47 A 2 Cl
N1' 0.1586(16) 0.701(2) 0.331(4) 0.042(2) Uani d PD 0.47 A 2 N
C1' 0.2296(16) 0.657(2) 0.324(2) 0.032(3) Uani d PD 0.47 A 2 C
C2' 0.2777(9) 0.6016(16) 0.432(2) 0.0269(14) Uani d PD 0.47 A 2 C
C3' 0.2440(9) 0.5959(10) 0.5508(19) 0.035(3) Uani d PD 0.47 A 2 C
H3' 0.2727 0.5601 0.6287 0.041 Uiso calc PR 0.470(10) A 2 H
C4' 0.1700(9) 0.6405(9) 0.5603(16) 0.042(2) Uani d PD 0.47 A 2 C
H4' 0.1495 0.6341 0.6420 0.051 Uiso calc PR 0.470(10) A 2 H
C5' 0.127(2) 0.6942(14) 0.447(3) 0.048(3) Uani d PD 0.47 A 2 C
H5' 0.0778 0.7253 0.4510 0.057 Uiso calc PR 0.470(10) A 2 H
O1W 0.4422(2) 0.6464(3) 0.8376(4) 0.0444(10) Uani d . 1 . . O
H1W1 0.3962 0.6589 0.7841 0.053 Uiso calc R 1 . . H
H1W2 0.4363 0.6356 0.9184 0.053 Uiso calc R 1 . . H
O1 0.4106(2) 0.5458(3) 0.5405(4) 0.0402(9) Uani d . 1 A . O
O2 0.3754(2) 0.5407(3) 0.3032(4) 0.0424(9) Uani d . 1 . . O
C6 0.3607(3) 0.5596(3) 0.4203(5) 0.0290(10) Uani d D 1 . . C
Cl2 0.4057(2) 0.1676(2) 0.5077(3) 0.0494(7) Uani d P 0.50 . . Cl
O3 0.4722(2) 0.3554(3) 0.6345(3) 0.0390(9) Uani d . 1 B . O
C7 0.5000 0.3113(5) 0.7500 0.0321(15) Uani d S 1 . . C
C8 0.5133(6) 0.2055(6) 0.7689(12) 0.026(3) Uani d PD 0.50 B -1 C
C9 0.4703(5) 0.1401(6) 0.6687(9) 0.032(2) Uani d PD 0.50 B -1 C
N2 0.4764(9) 0.0445(6) 0.6927(13) 0.045(3) Uani d PD 0.50 B -1 N
C10 0.5268(11) 0.0122(7) 0.8204(16) 0.054(5) Uani d PD 0.50 B -1 C
H10 0.5313 -0.0526 0.8376 0.065 Uiso calc PR 0.50 B -1 H
C11 0.5710(7) 0.0742(7) 0.9238(11) 0.055(3) Uani d PD 0.50 B -1 C
H11 0.6047 0.0515 1.0095 0.065 Uiso calc PR 0.50 B -1 H
C12 0.5639(6) 0.1709(7) 0.8966(11) 0.037(2) Uani d PD 0.50 B -1 C
H12 0.5933 0.2130 0.9650 0.044 Uiso calc PR 0.50 B -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'
Er Er -0.2586 4.9576 '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 Er1 O1 . 2_656 154.3(2) yes
O1 Er1 O2 . 5_666 106.50(10) yes
O1 Er1 O2 . 6_566 81.60(10) yes
O1 Er1 O3 . . 77.50(10) yes
O1 Er1 O3 . 2_656 128.00(10) yes
O1 Er1 O1W . . 84.9(2) yes
O1 Er1 O1W . 2_656 74.30(10) yes
O2 Er1 O2 5_666 6_566 143.8(2) yes
O2 Er1 O3 5_666 . 72.40(10) yes
O2 Er1 O3 5_666 2_656 75.3(2) yes
O2 Er1 O1W 5_666 . 140.4(2) yes
O2 Er1 O1W 5_666 2_656 74.4(2) yes
O3 Er1 O3 . 2_656 53.0(2) yes
O3 Er1 O1W . . 146.80(10) yes
O3 Er1 O1W . 2_656 127.30(10) yes
O1W Er1 O1W . 2_656 72.6(2) yes
C1 N1 C5 . . 114(3) no
N1 C1 C2 . . 124.6(17) no
N1 C1 Cl1 . . 114.5(17) no
C2 C1 Cl1 . . 120.8(15) no
C1 C2 C3 . . 118.7(10) no
C1 C2 C6 . . 127.5(15) no
C3 C2 C6 . . 113.8(11) no
C4 C3 C2 . . 118.7(12) no
C4 C3 H3 . . 120.6 no
C2 C3 H3 . . 120.6 no
C5 C4 C3 . . 116.4(18) no
C5 C4 H4 . . 121.8 no
C3 C4 H4 . . 121.8 no
N1 C5 C4 . . 128(3) no
N1 C5 H5 . . 116.1 no
C4 C5 H5 . . 116.1 no
C1' N1' C5' . . 121(3) no
N1' C1' C2' . . 124.8(19) no
N1' C1' Cl1' . . 112.8(19) no
C2' C1' Cl1' . . 122.3(16) no
C1' C2' C3' . . 112.5(11) no
C1' C2' C6 . . 121.8(17) no
C3' C2' C6 . . 125.6(13) no
C4' C3' C2' . . 123.7(14) no
C4' C3' H3' . . 118.1 no
C2' C3' H3' . . 118.1 no
C5' C4' C3' . . 119(2) no
C5' C4' H4' . . 120.6 no
C3' C4' H4' . . 120.6 no
N1' C5' C4' . . 119(3) no
N1' C5' H5' . . 120.6 no
C4' C5' H5' . . 120.6 no
Er1 O1W H1W1 . . 109.5 no
Er1 O1W H1W2 . . 109.5 no
H1W1 O1W H1W2 . . 109.5 no
C6 O1 Er1 . . 175.9(4) no
C6 O2 Er1 . 5_666 129.8(3) no
O2 C6 O1 . . 125.3(4) no
O2 C6 C2 . . 116.9(8) no
O1 C6 C2 . . 117.8(8) no
O2 C6 C2' . . 121.9(9) no
O1 C6 C2' . . 112.8(9) no
C7 O3 Er1 . . 93.2(3) no
O3 C7 O3 2_656 . 120.7(7) no
O3 C7 C8 2_656 . 111.9(5) no
O3 C7 C8 . . 127.2(5) no
O3 C7 C8 2_656 2_656 127.2(5) no
O3 C7 C8 . 2_656 111.9(5) no
C12 C8 C9 . . 117.8(8) no
C12 C8 C7 . . 119.3(7) no
C9 C8 C7 . . 122.6(7) no
N2 C9 C8 . . 122.2(9) no
N2 C9 Cl2 . . 112.6(7) no
C8 C9 Cl2 . . 125.2(7) no
C9 N2 C10 . . 118.7(8) no
N2 C10 C11 . . 121.5(8) no
N2 C10 H10 . . 119.3 no
C11 C10 H10 . . 119.3 no
C10 C11 C12 . . 118.7(9) no
C10 C11 H11 . . 120.6 no
C12 C11 H11 . . 120.6 no
C11 C12 C8 . . 121.1(9) no
C11 C12 H12 . . 119.5 no
C8 C12 H12 . . 119.5 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
Er1 O1 . 2.237(3) yes
Er1 O1 2_656 2.237(3) ?
Er1 O2 5_666 2.330(3) yes
Er1 O2 6_566 2.330(3) ?
Er1 O3 . 2.450(4) yes
Er1 O3 2_656 2.450(4) ?
Er1 O1W . 2.381(4) yes
Er1 O1W 2_656 2.381(4) ?
Cl1 C1 . 1.737(9) no
N1 C1 . 1.330(8) no
N1 C5 . 1.337(10) no
C1 C2 . 1.383(8) no
C2 C3 . 1.386(9) no
C2 C6 . 1.506(8) no
C3 C4 . 1.382(10) no
C3 H3 . 0.9300 no
C4 C5 . 1.369(11) no
C4 H4 . 0.9300 no
C5 H5 . 0.9300 no
Cl1' C1' . 1.737(9) no
N1' C1' . 1.330(8) no
N1' C5' . 1.336(11) no
C1' C2' . 1.383(9) no
C2' C3' . 1.387(10) no
C2' C6 . 1.507(8) no
C3' C4' . 1.385(10) no
C3' H3' . 0.9300 no
C4' C5' . 1.368(12) no
C4' H4' . 0.9300 no
C5' H5' . 0.9300 no
O1W H1W1 . 0.8200 no
O1W H1W2 . 0.8200 no
O1 C6 . 1.257(6) no
O2 C6 . 1.236(6) no
Cl2 C9 . 1.693(9) no
O3 C7 . 1.258(5) no
C7 O3 2_656 1.258(5) no
C7 C8 . 1.515(11) no
C7 C8 2_656 1.515(11) no
C8 C12 . 1.392(8) no
C8 C9 . 1.396(8) no
C9 N2 . 1.370(8) no
N2 C10 . 1.379(8) no
C10 C11 . 1.389(9) no
C10 H10 . 0.9300 no
C11 C12 . 1.390(8) no
C11 H11 . 0.9300 no
C12 H12 . 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 N1 7_566 0.82 2.24 2.87(3) 134 yes
O1W H1W1 N1' 7_566 0.82 2.34 2.95(3) 132 yes
O1W H1W2 O3 6_566 0.82 2.02 2.776(5) 153 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_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . -0.1(3) no
C5 N1 C1 Cl1 . . -178(2) no
N1 C1 C2 C3 . . -0.1(3) no
Cl1 C1 C2 C3 . . 178(2) no
N1 C1 C2 C6 . . -179.6(16) no
Cl1 C1 C2 C6 . . -1.9(16) no
C1 C2 C3 C4 . . 0.3(7) no
C6 C2 C3 C4 . . 179.9(13) no
C2 C3 C4 C5 . . -0.3(9) no
C1 N1 C5 C4 . . 0.1(8) no
C3 C4 C5 N1 . . 0.1(10) no
C5' N1' C1' C2' . . 0.0(3) no
C5' N1' C1' Cl1' . . -176(2) no
N1' C1' C2' C3' . . -0.2(3) no
Cl1' C1' C2' C3' . . 176(2) no
N1' C1' C2' C6 . . -175.7(17) no
Cl1' C1' C2' C6 . . 0.4(18) no
C1' C2' C3' C4' . . 0.5(7) no
C6 C2' C3' C4' . . 175.8(18) no
C2' C3' C4' C5' . . -0.7(10) no
C1' N1' C5' C4' . . -0.1(7) no
C3' C4' C5' N1' . . 0.5(9) no
Er1 O2 C6 O1 5_666 . -7.3(8) no
Er1 O2 C6 C2 5_666 . 172.2(10) no
Er1 O2 C6 C2' 5_666 . 173.6(11) no
C1 C2 C6 O2 . . -43.0(12) no
C3 C2 C6 O2 . . 137.5(10) no
C1 C2 C6 O1 . . 136.6(9) no
C3 C2 C6 O1 . . -42.9(16) no
C1' C2' C6 O2 . . -28.2(14) no
C3' C2' C6 O2 . . 156.8(13) no
C1' C2' C6 O1 . . 152.5(10) no
C3' C2' C6 O1 . . -22(2) no
O1 Er1 O3 C7 2_656 . 20.9(3) no
O1 Er1 O3 C7 . . -163.3(2) no
O2 Er1 O3 C7 6_566 . -78.8(2) no
O2 Er1 O3 C7 5_666 . 84.6(2) no
O1W Er1 O3 C7 2_656 . 137.91(19) no
O1W Er1 O3 C7 . . -103.6(2) no
O3 Er1 O3 C7 2_656 . 0.0000(10) no
Er1 O3 C7 O3 . 2_656 0.0 no
Er1 O3 C7 C8 . . -173.3(6) no
Er1 O3 C7 C8 . 2_656 174.2(5) no
O3 C7 C8 C12 2_656 . -10.1(9) no
O3 C7 C8 C12 . . 163.7(5) no
C8 C7 C8 C12 2_656 . -158(4) no
O3 C7 C8 C9 2_656 . 163.5(7) no
O3 C7 C8 C9 . . -22.7(12) no
C8 C7 C8 C9 2_656 . 16(2) no
C12 C8 C9 N2 . . 0.1(3) no
C7 C8 C9 N2 . . -173.6(13) no
C12 C8 C9 Cl2 . . 179.8(7) no
C7 C8 C9 Cl2 . . 6.1(12) no
C12 Cl2 C9 N2 2_656 . 153(3) no
C11 Cl2 C9 N2 2_656 . 0.8(11) no
C12 Cl2 C9 C8 2_656 . -27(3) no
C11 Cl2 C9 C8 2_656 . -178.9(11) no
C8 C9 N2 C10 . . 0.1(3) no
Cl2 C9 N2 C10 . . -179.7(6) no
C9 N2 C10 C11 . . -0.1(7) no
N2 C10 C11 C12 . . -0.1(9) no
C10 C11 C12 C8 . . 0.2(9) no
C9 C8 C12 C11 . . -0.3(6) no
C7 C8 C12 C11 . . 173.6(11) no
