#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:26:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180429 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/98/7209851.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_7209851
loop_
_publ_author_name
'Hong, Xu-Jia'
'Wang, Ming-Fang'
'Jin, Hong-Guang'
'Zhan, Qing-Guang'
'Liu, Yi-Ting'
'Jia, Hong-Yang'
'Liu, Xiang'
'Cai, Yue-Peng'
_publ_section_title
;
 Single-crystal to single-crystal transformation from a 1-D chain-like
 structure to a 2-D coordination polymer on heating
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5606
_journal_paper_doi               10.1039/c3ce00060e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C9 H4 Cl Er N2 O8'
_chemical_formula_weight         470.85
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.529(2)
_cell_angle_beta                 106.681(2)
_cell_angle_gamma                95.551(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8722(9)
_cell_length_b                   7.8857(11)
_cell_length_c                   10.9592(15)
_cell_measurement_reflns_used    2171
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.67
_cell_volume                     549.87(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2861
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.923
_exptl_absorpt_correction_T_max  0.3637
_exptl_absorpt_correction_T_min  0.2325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.723
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0241
_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)+(0.0326P)²+0.7663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                1833
_reflns_number_total             1958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00060e.txt
_cod_data_source_block           c
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209851
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
Er1 Er 0.16111(4) 0.32364(3) 0.05257(2) 0.00973(10) Uani 1 1 d .
Cl1 Cl -0.2848(2) 0.40043(17) 0.14755(13) 0.0150(3) Uani 1 1 d .
O1 O 0.2047(6) 1.1185(5) 0.1740(4) 0.0160(8) Uani 1 1 d .
O2 O -0.0752(6) 0.9160(5) 0.1101(4) 0.0152(8) Uani 1 1 d .
O3 O 0.1240(6) 0.6308(5) 0.1186(4) 0.0152(8) Uani 1 1 d .
O4 O 0.2849(7) 0.5080(5) 0.2713(4) 0.0212(9) Uani 1 1 d .
O5 O -0.2996(6) 0.5464(5) 0.0811(4) 0.0160(8) Uani 1 1 d .
O6 O -0.1324(6) 0.2948(5) 0.1152(4) 0.0176(9) Uani 1 1 d .
O7 O -0.2286(7) 0.4714(6) 0.2886(4) 0.0253(10) Uani 1 1 d .
O8 O -0.4892(6) 0.2834(5) 0.1001(4) 0.0171(9) Uani 1 1 d .
N1 N 0.3803(7) 0.9389(6) 0.7123(4) 0.0153(10) Uani 1 1 d .
H1 H 0.4184 0.8601 0.7539 0.018 Uiso 1 1 calc R
N2 N 0.3115(7) 1.1915(6) 0.6753(4) 0.0160(10) Uani 1 1 d .
C1 C 0.0936(8) 0.9970(7) 0.1915(5) 0.0117(11) Uani 1 1 d .
C2 C 0.1660(8) 0.9572(7) 0.3239(5) 0.0113(11) Uani 1 1 d .
C3 C 0.2100(8) 0.7911(7) 0.3468(5) 0.0127(11) Uani 1 1 d .
C4 C 0.2037(9) 0.6357(7) 0.2409(5) 0.0155(12) Uani 1 1 d .
C5 C 0.2795(8) 0.7686(7) 0.4744(5) 0.0141(12) Uani 1 1 d .
H5 H 0.3072 0.6604 0.4902 0.017 Uiso 1 1 calc R
C6 C 0.3060(8) 0.9141(7) 0.5774(5) 0.0126(11) Uani 1 1 d .
C7 C 0.3824(9) 1.1050(8) 0.7657(6) 0.0190(13) Uani 1 1 d .
H7 H 0.4280 1.1546 0.8555 0.023 Uiso 1 1 calc R
C8 C 0.2632(8) 1.0757(7) 0.5538(5) 0.0142(12) Uani 1 1 d .
C9 C 0.1948(9) 1.1002(7) 0.4278(5) 0.0147(12) Uani 1 1 d .
H9 H 0.1690 1.2093 0.4133 0.018 Uiso 1 1 calc R
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'
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'
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'
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
O2 Er1 O1 81.19(14) 2_565 1_545
O2 Er1 O5 85.56(14) 2_565 2_565
O1 Er1 O5 142.77(14) 1_545 2_565
O2 Er1 O6 98.09(14) 2_565 .
O1 Er1 O6 75.05(14) 1_545 .
O5 Er1 O6 141.56(14) 2_565 .
O2 Er1 O8 89.18(14) 2_565 1_655
O1 Er1 O8 72.79(13) 1_545 1_655
O5 Er1 O8 72.38(13) 2_565 1_655
O6 Er1 O8 145.47(13) . 1_655
O2 Er1 O4 160.07(14) 2_565 .
O1 Er1 O4 79.05(14) 1_545 .
O5 Er1 O4 108.88(14) 2_565 .
O6 Er1 O4 79.32(14) . .
O8 Er1 O4 82.55(14) 1_655 .
O2 Er1 O3 72.76(13) 2_565 2_565
O1 Er1 O3 133.48(13) 1_545 2_565
O5 Er1 O3 73.32(13) 2_565 2_565
O6 Er1 O3 71.42(13) . 2_565
O8 Er1 O3 142.20(13) 1_655 2_565
O4 Er1 O3 123.81(13) . 2_565
O2 Er1 O3 145.90(13) 2_565 .
O1 Er1 O3 129.09(13) 1_545 .
O5 Er1 O3 77.32(13) 2_565 .
O6 Er1 O3 78.82(13) . .
O8 Er1 O3 112.72(13) 1_655 .
O4 Er1 O3 53.43(13) . .
O3 Er1 O3 74.14(14) 2_565 .
O2 Er1 Er1 109.83(10) 2_565 2_565
O1 Er1 Er1 145.69(10) 1_545 2_565
O5 Er1 Er1 71.51(10) 2_565 2_565
O6 Er1 Er1 71.30(9) . 2_565
O8 Er1 Er1 137.31(9) 1_655 2_565
O4 Er1 Er1 88.24(10) . 2_565
O3 Er1 Er1 37.44(9) 2_565 2_565
O3 Er1 Er1 36.71(9) . 2_565
O7 Cl1 O6 110.8(3) . .
O7 Cl1 O5 109.2(2) . .
O6 Cl1 O5 110.5(2) . .
O7 Cl1 O8 109.5(2) . .
O6 Cl1 O8 107.9(2) . .
O5 Cl1 O8 109.0(2) . .
C1 O1 Er1 136.9(4) . 1_565
C1 O2 Er1 133.5(4) . 2_565
C4 O3 Er1 147.9(4) . 2_565
C4 O3 Er1 92.3(3) . .
Er1 O3 Er1 105.86(14) 2_565 .
C4 O4 Er1 95.0(3) . .
Cl1 O5 Er1 142.4(2) . 2_565
Cl1 O6 Er1 140.0(2) . .
Cl1 O8 Er1 135.9(2) . 1_455
C7 N1 C6 107.9(5) . .
C7 N1 H1 126.0 . .
C6 N1 H1 126.0 . .
C7 N2 C8 107.7(5) . .
O1 C1 O2 124.7(5) . .
O1 C1 C2 115.4(5) . .
O2 C1 C2 119.7(5) . .
C9 C2 C3 120.7(5) . .
C9 C2 C1 114.1(5) . .
C3 C2 C1 125.2(5) . .
C5 C3 C2 120.6(5) . .
C5 C3 C4 115.3(5) . .
C2 C3 C4 123.9(5) . .
O4 C4 O3 118.3(5) . .
O4 C4 C3 119.4(5) . .
O3 C4 C3 122.2(5) . .
C3 C5 C6 117.6(5) . .
C3 C5 H5 121.2 . .
C6 C5 H5 121.2 . .
N1 C6 C8 106.4(5) . .
N1 C6 C5 132.3(5) . .
C8 C6 C5 121.2(5) . .
N2 C7 N1 111.3(5) . .
N2 C7 H7 124.3 . .
N1 C7 H7 124.3 . .
C9 C8 N2 131.5(5) . .
C9 C8 C6 121.8(5) . .
N2 C8 C6 106.6(5) . .
C8 C9 C2 118.0(5) . .
C8 C9 H9 121.0 . .
C2 C9 H9 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O2 2.220(4) 2_565
Er1 O1 2.281(4) 1_545
Er1 O5 2.305(4) 2_565
Er1 O6 2.315(4) .
Er1 O8 2.375(4) 1_655
Er1 O4 2.404(4) .
Er1 O3 2.405(4) 2_565
Er1 O3 2.445(4) .
Er1 Er1 3.8698(6) 2_565
Cl1 O7 1.457(4) .
Cl1 O6 1.476(4) .
Cl1 O5 1.477(4) .
Cl1 O8 1.494(4) .
O1 C1 1.246(6) .
O1 Er1 2.281(4) 1_565
O2 C1 1.259(6) .
O2 Er1 2.220(4) 2_565
O3 C4 1.285(6) .
O3 Er1 2.405(4) 2_565
O4 C4 1.254(7) .
O5 Er1 2.305(4) 2_565
O8 Er1 2.375(4) 1_455
N1 C7 1.320(8) .
N1 C6 1.384(7) .
N1 H1 0.8600 .
N2 C7 1.320(7) .
N2 C8 1.385(7) .
C1 C2 1.500(7) .
C2 C9 1.387(8) .
C2 C3 1.426(7) .
C3 C5 1.395(8) .
C3 C4 1.498(8) .
C5 C6 1.396(8) .
C5 H5 0.9300 .
C6 C8 1.392(8) .
C7 H7 0.9300 .
C8 C9 1.384(8) .
C9 H9 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
N1 H1 O8 0.86 2.11 2.945(6) 163.0 2_566
N1 H1 O1 0.86 2.46 2.886(6) 111.3 2_676
N1 H1 Cl1 0.86 2.71 3.440(5) 144.2 2_566
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_4
O2 Er1 O3 C4 167.5(3) 2_565 .
O1 Er1 O3 C4 19.5(4) 1_545 .
O5 Er1 O3 C4 -130.8(3) 2_565 .
O6 Er1 O3 C4 79.6(3) . .
O8 Er1 O3 C4 -66.3(3) 1_655 .
O4 Er1 O3 C4 -5.3(3) . .
O3 Er1 O3 C4 153.2(4) 2_565 .
Er1 Er1 O3 C4 153.2(4) 2_565 .
O2 Er1 O3 Er1 14.3(3) 2_565 2_565
O1 Er1 O3 Er1 -133.69(15) 1_545 2_565
O5 Er1 O3 Er1 76.00(15) 2_565 2_565
O6 Er1 O3 Er1 -73.65(15) . 2_565
O8 Er1 O3 Er1 140.50(14) 1_655 2_565
O4 Er1 O3 Er1 -158.6(2) . 2_565
O3 Er1 O3 Er1 0.0 2_565 2_565
O2 Er1 O4 C4 -162.7(4) 2_565 .
O1 Er1 O4 C4 -155.1(4) 1_545 .
O5 Er1 O4 C4 62.6(4) 2_565 .
O6 Er1 O4 C4 -78.5(4) . .
O8 Er1 O4 C4 131.1(4) 1_655 .
O3 Er1 O4 C4 -19.6(4) 2_565 .
O3 Er1 O4 C4 5.5(3) . .
Er1 Er1 O4 C4 -7.2(3) 2_565 .
O7 Cl1 O5 Er1 119.5(4) . 2_565
O6 Cl1 O5 Er1 -2.6(5) . 2_565
O8 Cl1 O5 Er1 -120.9(4) . 2_565
O7 Cl1 O6 Er1 -94.8(4) . .
O5 Cl1 O6 Er1 26.3(4) . .
O8 Cl1 O6 Er1 145.4(3) . .
O2 Er1 O6 Cl1 -133.0(4) 2_565 .
O1 Er1 O6 Cl1 148.4(4) 1_545 .
O5 Er1 O6 Cl1 -40.0(5) 2_565 .
O8 Er1 O6 Cl1 126.6(3) 1_655 .
O4 Er1 O6 Cl1 67.0(4) . .
O3 Er1 O6 Cl1 -64.3(4) 2_565 .
O3 Er1 O6 Cl1 12.5(4) . .
Er1 Er1 O6 Cl1 -24.7(3) 2_565 .
O7 Cl1 O8 Er1 77.9(4) . 1_455
O6 Cl1 O8 Er1 -161.5(3) . 1_455
O5 Cl1 O8 Er1 -41.5(4) . 1_455
Er1 O1 C1 O2 25.2(9) 1_565 .
Er1 O1 C1 C2 -150.7(4) 1_565 .
Er1 O2 C1 O1 90.4(6) 2_565 .
Er1 O2 C1 C2 -93.8(6) 2_565 .
O1 C1 C2 C9 55.8(7) . .
O2 C1 C2 C9 -120.3(6) . .
O1 C1 C2 C3 -122.2(6) . .
O2 C1 C2 C3 61.6(8) . .
C9 C2 C3 C5 1.1(8) . .
C1 C2 C3 C5 179.1(5) . .
C9 C2 C3 C4 -173.5(5) . .
C1 C2 C3 C4 4.4(9) . .
Er1 O4 C4 O3 -9.5(5) . .
Er1 O4 C4 C3 173.0(4) . .
Er1 O3 C4 O4 134.7(6) 2_565 .
Er1 O3 C4 O4 9.3(5) . .
Er1 O3 C4 C3 -47.9(9) 2_565 .
Er1 O3 C4 C3 -173.3(5) . .
C5 C3 C4 O4 -9.8(8) . .
C2 C3 C4 O4 165.2(5) . .
C5 C3 C4 O3 172.9(5) . .
C2 C3 C4 O3 -12.2(9) . .
C2 C3 C5 C6 -0.7(8) . .
C4 C3 C5 C6 174.4(5) . .
C7 N1 C6 C8 -0.2(6) . .
C7 N1 C6 C5 177.0(6) . .
C3 C5 C6 N1 -176.4(6) . .
C3 C5 C6 C8 0.5(8) . .
C8 N2 C7 N1 -1.3(7) . .
C6 N1 C7 N2 0.9(7) . .
C7 N2 C8 C9 -176.0(6) . .
C7 N2 C8 C6 1.1(6) . .
N1 C6 C8 C9 176.9(5) . .
C5 C6 C8 C9 -0.7(9) . .
N1 C6 C8 N2 -0.6(6) . .
C5 C6 C8 N2 -178.1(5) . .
N2 C8 C9 C2 177.8(6) . .
C6 C8 C9 C2 1.1(8) . .
C3 C2 C9 C8 -1.3(8) . .
C1 C2 C9 C8 -179.5(5) . .
