#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:51:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180452 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/21/7212134.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_7212134
loop_
_publ_author_name
'Liu, Yen-Hsiang'
'Fang, Hsiao-Ping'
'Jhang, Pei-Ci'
'Peng, Chia-Chien'
'Chien, Po-Hsiu'
'Yang, Hsiao-Ching'
'Huang, Yun-Chieh'
'Lo, Yu-Lin'
_publ_section_title
;
 A new Cd4-2,4-pyridinedicarboxylate layered coordination polymer
 consisting of intralayer cavities and reversible network self-adaptation
 upon dehydration/moisture-absorption
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1779
_journal_paper_doi               10.1039/b920419a
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H10 Cd2 N2 O10, H2 O'
_chemical_formula_sum            'C14 H12 Cd2 N2 O11'
_chemical_formula_weight         609.06
_chemical_name_common            SP52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_audit_creation_date             2009-08-15T00:00:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.141(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3491(4)
_cell_length_b                   9.3741(3)
_cell_length_c                   13.6106(4)
_cell_measurement_reflns_used    7375
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     1693.40(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.16679E-1
_diffrn_orient_matrix_UB_12      -0.978771E-1
_diffrn_orient_matrix_UB_13      -0.260276E-1
_diffrn_orient_matrix_UB_21      0.328668E-1
_diffrn_orient_matrix_UB_22      0.223905E-1
_diffrn_orient_matrix_UB_23      -0.608418E-1
_diffrn_orient_matrix_UB_31      0.65714E-1
_diffrn_orient_matrix_UB_32      -0.36041E-1
_diffrn_orient_matrix_UB_33      0.328857E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8315
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.5969
_exptl_absorpt_correction_T_min  0.4898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.494
_refine_ls_extinction_coef       0.0088(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0762P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                2509
_reflns_number_total             2980
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b920419a.txt
_cod_data_source_block           p21n
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7212134
loop_
_space_group_symop_operation_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_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
Cd1 Cd 0.09626(3) 0.36305(5) 0.62866(3) 0.0236(2) Uani 1 1 d .
Cd2 Cd 0.20864(3) 0.51880(5) 0.40580(3) 0.0244(2) Uani 1 1 d .
N11 N -0.0609(4) -0.1192(6) 0.3634(4) 0.0222(12) Uani 1 1 d .
N21 N 0.6228(4) 0.4341(6) 0.6158(4) 0.0263(12) Uani 1 1 d .
O11 O 0.2032(3) -0.1600(6) 0.3835(4) 0.0376(13) Uani 1 1 d .
O12 O 0.0829(3) -0.3191(4) 0.3981(3) 0.0249(10) Uani 1 1 d .
O13 O 0.0851(3) 0.3599(4) 0.4525(3) 0.0256(10) Uani 1 1 d .
O14 O -0.0539(3) 0.4087(5) 0.3510(3) 0.0311(11) Uani 1 1 d .
O21 O 0.5708(4) 0.8011(6) 0.6430(4) 0.0453(14) Uani 1 1 d .
O22 O 0.7090(3) 0.6978(5) 0.6033(4) 0.0355(12) Uani 1 1 d .
O23 O 0.2503(4) 0.5068(5) 0.5767(4) 0.0346(12) Uani 1 1 d .
O24 O 0.2644(3) 0.2948(6) 0.6484(4) 0.0414(13) Uani 1 1 d .
C12 C 0.0352(4) -0.0751(7) 0.3785(4) 0.0203(13) Uani 1 1 d .
C13 C 0.0610(4) 0.0669(6) 0.3882(4) 0.0212(14) Uani 1 1 d .
H13 H 0.1283 0.0942 0.3984 0.025 Uiso 1 1 calc R
C14 C -0.0148(5) 0.1683(7) 0.3826(4) 0.0219(14) Uani 1 1 d .
C15 C -0.1132(5) 0.1236(7) 0.3636(4) 0.0241(15) Uani 1 1 d .
H15 H -0.1655 0.1896 0.3567 0.029 Uiso 1 1 calc R
C16 C -0.1330(5) -0.0198(7) 0.3551(5) 0.0266(15) Uani 1 1 d .
H16 H -0.1998 -0.0491 0.3429 0.032 Uiso 1 1 calc R
C17 C 0.1141(4) -0.1926(7) 0.3867(4) 0.0232(14) Uani 1 1 d .
C18 C 0.0070(5) 0.3267(7) 0.3962(4) 0.0215(14) Uani 1 1 d .
C22 C 0.5660(5) 0.5503(7) 0.6205(4) 0.0236(14) Uani 1 1 d .
C23 C 0.4621(5) 0.5437(8) 0.6200(4) 0.0247(14) Uani 1 1 d .
H23 H 0.4241 0.6268 0.6208 0.03 Uiso 1 1 calc R
C24 C 0.4162(5) 0.4117(7) 0.6183(5) 0.0255(15) Uani 1 1 d .
C25 C 0.4752(5) 0.2928(8) 0.6207(5) 0.0353(17) Uani 1 1 d .
H25 H 0.447 0.2025 0.6245 0.042 Uiso 1 1 calc R
C26 C 0.5773(5) 0.3089(8) 0.6172(6) 0.0353(18) Uani 1 1 d .
H26 H 0.6165 0.227 0.6157 0.042 Uiso 1 1 calc R
C27 C 0.6195(5) 0.6932(8) 0.6220(5) 0.0294(16) Uani 1 1 d .
C28 C 0.3034(5) 0.4030(9) 0.6141(5) 0.0316(17) Uani 1 1 d .
O81 O 0.1092(4) 0.3695(6) 0.8005(4) 0.0411(14) Uani 1 1 d .
H81A H 0.1324 0.4475 0.8249 0.062 Uiso 1 1 d R
H81B H 0.0663 0.3389 0.8358 0.062 Uiso 1 1 d R
O82 O 0.1704(4) 0.4866(5) 0.2399(4) 0.0411(13) Uani 1 1 d .
H82A H 0.2191 0.4509 0.2116 0.062 Uiso 1 1 d R
H82B H 0.1233 0.5059 0.1916 0.062 Uiso 1 1 d R
O91 O 0.3283(7) 0.0123(8) 0.5209(6) 0.098(3) Uani 1 1 d .
H91A H 0.3102 0.066 0.5672 0.147 Uiso 1 1 d R
H91B H 0.3752 0.0623 0.4944 0.147 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
O14 Cd1 O24 120.21(18) 3_566 .
O14 Cd1 O81 80.99(18) 3_566 .
O24 Cd1 O81 85.65(18) . .
O14 Cd1 N11 150.89(18) 3_566 3_556
O24 Cd1 N11 85.58(19) . 3_556
O81 Cd1 N11 88.44(18) . 3_556
O14 Cd1 O13 98.43(16) 3_566 .
O24 Cd1 O13 93.92(16) . .
O81 Cd1 O13 178.96(16) . .
N11 Cd1 O13 92.47(16) 3_556 .
O14 Cd1 O12 85.55(15) 3_566 3_556
O24 Cd1 O12 154.13(18) . 3_556
O81 Cd1 O12 96.99(16) . 3_556
N11 Cd1 O12 68.82(16) 3_556 3_556
O13 Cd1 O12 83.81(15) . 3_556
O14 Cd1 O23 75.97(16) 3_566 .
O24 Cd1 O23 52.81(17) . .
O81 Cd1 O23 106.38(17) . .
N11 Cd1 O23 133.13(16) 3_556 .
O13 Cd1 O23 72.62(15) . .
O12 Cd1 O23 147.20(15) 3_556 .
O12 Cd2 O82 87.50(17) 1_565 .
O12 Cd2 O22 160.24(16) 1_565 3_666
O82 Cd2 O22 83.60(18) . 3_666
O12 Cd2 O23 100.10(17) 1_565 .
O82 Cd2 O23 169.62(18) . .
O22 Cd2 O23 86.98(18) 3_666 .
O12 Cd2 N21 125.91(18) 1_565 3_666
O82 Cd2 N21 90.98(19) . 3_666
O22 Cd2 N21 72.00(18) 3_666 3_666
O23 Cd2 N21 90.24(18) . 3_666
O12 Cd2 O13 84.27(15) 1_565 .
O82 Cd2 O13 95.40(18) . .
O22 Cd2 O13 79.08(15) 3_666 .
O23 Cd2 O13 78.49(17) . .
N21 Cd2 O13 149.46(18) 3_666 .
C16 N11 C12 117.8(6) . .
C16 N11 Cd1 122.6(4) . 3_556
C12 N11 Cd1 119.2(4) . 3_556
C26 N21 C22 117.4(6) . .
C26 N21 Cd2 128.2(5) . 3_666
C22 N21 Cd2 114.3(4) . 3_666
C17 O12 Cd2 112.4(4) . 1_545
C17 O12 Cd1 118.2(4) . 3_556
Cd2 O12 Cd1 127.67(19) 1_545 3_556
C18 O13 Cd2 123.1(4) . .
C18 O13 Cd1 124.8(4) . .
Cd2 O13 Cd1 107.01(17) . .
C18 O14 Cd1 134.1(4) . 3_566
C27 O22 Cd2 116.8(4) . 3_666
C28 O23 Cd2 119.8(4) . .
C28 O23 Cd1 85.3(4) . .
Cd2 O23 Cd1 100.57(18) . .
C28 O24 Cd1 99.8(4) . .
N11 C12 C13 122.5(6) . .
N11 C12 C17 115.6(5) . .
C13 C12 C17 121.9(5) . .
C12 C13 C14 119.0(6) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
C15 C14 C13 118.6(6) . .
C15 C14 C18 119.1(6) . .
C13 C14 C18 122.3(5) . .
C16 C15 C14 119.0(6) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
N11 C16 C15 123.0(6) . .
N11 C16 H16 118.5 . .
C15 C16 H16 118.5 . .
O11 C17 O12 124.4(6) . .
O11 C17 C12 118.8(6) . .
O12 C17 C12 116.8(5) . .
O14 C18 O13 127.3(6) . .
O14 C18 C14 116.1(6) . .
O13 C18 C14 116.6(6) . .
N21 C22 C23 122.5(6) . .
N21 C22 C27 116.9(6) . .
C23 C22 C27 120.5(6) . .
C24 C23 C22 118.8(6) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C25 C24 C23 118.6(6) . .
C25 C24 C28 122.1(7) . .
C23 C24 C28 119.3(6) . .
C24 C25 C26 118.8(7) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
N21 C26 C25 123.7(7) . .
N21 C26 H26 118.1 . .
C25 C26 H26 118.1 . .
O22 C27 O21 123.4(7) . .
O22 C27 C22 119.1(6) . .
O21 C27 C22 117.5(6) . .
O24 C28 O23 122.0(6) . .
O24 C28 C24 119.0(7) . .
O23 C28 C24 119.0(7) . .
Cd1 O81 H81A 113.7 . .
Cd1 O81 H81B 125.9 . .
H81A O81 H81B 108.3 . .
Cd2 O82 H82A 113.3 . .
Cd2 O82 H82B 141.3 . .
H82A O82 H82B 105 . .
H91A O91 H91B 104.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O14 2.238(5) 3_566
Cd1 O24 2.321(5) .
Cd1 O81 2.328(5) .
Cd1 N11 2.339(5) 3_556
Cd1 O13 2.387(4) .
Cd1 O12 2.416(4) 3_556
Cd1 O23 2.619(5) .
Cd2 O12 2.258(4) 1_565
Cd2 O82 2.281(5) .
Cd2 O22 2.318(5) 3_666
Cd2 O23 2.336(5) .
Cd2 N21 2.342(5) 3_666
Cd2 O13 2.359(4) .
N11 C16 1.336(8) .
N11 C12 1.342(7) .
N11 Cd1 2.339(5) 3_556
N21 C26 1.323(10) .
N21 C22 1.332(9) .
N21 Cd2 2.342(5) 3_666
O11 C17 1.234(7) .
O12 C17 1.272(8) .
O12 Cd2 2.258(4) 1_545
O12 Cd1 2.416(4) 3_556
O13 C18 1.265(7) .
O14 C18 1.233(7) .
O14 Cd1 2.238(5) 3_566
O21 C27 1.252(8) .
O22 C27 1.249(8) .
O22 Cd2 2.318(5) 3_666
O23 C28 1.277(9) .
O24 C28 1.253(9) .
C12 C13 1.378(8) .
C12 C17 1.520(8) .
C13 C14 1.384(8) .
C13 H13 0.93 .
C14 C15 1.378(9) .
C14 C18 1.521(9) .
C15 C16 1.372(8) .
C15 H15 0.93 .
C16 H16 0.93 .
C22 C23 1.387(9) .
C22 C27 1.517(10) .
C23 C24 1.380(9) .
C23 H23 0.93 .
C24 C25 1.363(9) .
C24 C28 1.503(9) .
C25 C26 1.377(9) .
C25 H25 0.93 .
C26 H26 0.93 .
O81 H81A 0.8474 .
O81 H81B 0.8365 .
O82 H82A 0.8582 .
O82 H82B 0.8781 .
O91 H91A 0.8595 .
O91 H91B 0.8885 .
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
O81 H81A O91 0.85 2.19 2.821(9) 131 2_556
O81 H81B O21 0.84 1.92 2.677(7) 151 2_546
O82 H82A O11 0.86 2.03 2.857(7) 162 2
O82 H82B O21 0.88 2.03 2.663(7) 129 4_575
O91 H91A O24 0.86 2.52 3.327(10) 157 .
O91 H91B O21 0.89 2.44 3.240(9) 150 3_666
