#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:05:10 +0100 (vie 25 de mar de 2016) $
#$Revision: 180059 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050537.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_7050537
loop_
_publ_author_name
'Dai, Jing-Cao'
'Hu, Sheng-Min'
'Wu, Xin-Tao'
'Fu, Zhi-Yong'
'Du, Wen-Xin'
'Zhang, Han-Hui'
'Sun, Rui-Qing'
_publ_section_title
;
 A novel 2D bilayer architecture generated via ?-? interactions and
 host?guest molecular recognition: assembly and structure of
 {[Cd(Htma)(bpy)(H2O)]�(H2tp)0.5�2H2O}n polymer
 (tma?=?trimesate, bpy?=?4,4?-bipyridine, tp?=?terephthalate)
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              914
_journal_paper_doi               10.1039/b300223c
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C23 H21 Cd N2 O11'
_chemical_formula_weight         613.82
_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                109.5190(10)
_cell_angle_beta                 95.9500(10)
_cell_angle_gamma                105.4250(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1284(4)
_cell_length_b                   11.1119(4)
_cell_length_c                   11.7224(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1171.47(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_method       '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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6120
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0563
_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)+(0.0866P)²+2.9960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                3353
_reflns_number_total             4097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300223c.txt
_cod_data_source_block           d1
_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 
;
_cod_original_cell_volume        1171.47(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050537
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.40513(5) 0.71562(5) 0.64410(4) 0.0270(2) Uani 1 1 d . . .
C3 C 0.1306(18) 0.076(2) -0.0039(13) 0.149(10) Uani 1 1 d D . .
H3A H 0.2191 0.1267 -0.0054 0.179 Uiso 1 1 calc R . .
C1 C 0.0126(19) 0.124(2) -0.0056(9) 0.131(8) Uani 1 1 d D . .
C2 C -0.1072(17) 0.040(3) 0.0002(13) 0.149(10) Uani 1 1 d D . .
H5A H -0.1836 0.0717 0.0018 0.179 Uiso 1 1 calc R . .
C4 C 0.0360(19) 0.239(2) -0.0099(17) 0.182(12) Uani 1 1 d D . .
C11 C 0.0810(7) 0.8965(7) 0.6646(6) 0.0303(15) Uani 1 1 d . . .
C12 C 0.1151(7) 1.0284(7) 0.6667(7) 0.0328(16) Uani 1 1 d . . .
H32A H 0.2069 1.0743 0.6679 0.039 Uiso 1 1 calc R . .
C13 C 0.0130(7) 1.0909(7) 0.6672(7) 0.0345(16) Uani 1 1 d . . .
C14 C -0.1217(7) 1.0247(7) 0.6708(7) 0.0330(16) Uani 1 1 d . . .
H34A H -0.1896 1.0674 0.6740 0.040 Uiso 1 1 calc R . .
C15 C -0.1569(7) 0.8935(7) 0.6696(7) 0.0308(15) Uani 1 1 d . . .
C16 C -0.0556(7) 0.8300(6) 0.6652(6) 0.0281(14) Uani 1 1 d . . .
H36A H -0.0795 0.7422 0.6625 0.034 Uiso 1 1 calc R . .
C17 C 0.1933(7) 0.8319(7) 0.6631(6) 0.0297(15) Uani 1 1 d . . .
C18 C 0.0492(8) 1.2295(7) 0.6661(8) 0.0415(19) Uani 1 1 d . . .
C19 C -0.3065(7) 0.8244(7) 0.6735(6) 0.0283(15) Uani 1 1 d . . .
C21 C 0.3801(15) 0.5959(10) 0.3442(9) 0.115(6) Uani 1 1 d D . .
H41A H 0.3589 0.5139 0.3544 0.138 Uiso 1 1 calc R . .
C22 C 0.386(2) 0.5954(10) 0.2283(9) 0.137(8) Uani 1 1 d D . .
H42A H 0.3668 0.5137 0.1624 0.165 Uiso 1 1 calc R . .
C23 C 0.4194(9) 0.7121(7) 0.2068(7) 0.0432(19) Uani 1 1 d D . .
C24 C 0.4417(10) 0.8244(8) 0.3067(7) 0.052(2) Uani 1 1 d D . .
H44A H 0.4654 0.9080 0.2995 0.063 Uiso 1 1 calc R . .
C25 C 0.4293(10) 0.8157(8) 0.4210(7) 0.057(3) Uani 1 1 d D . .
H45A H 0.4412 0.8951 0.4876 0.069 Uiso 1 1 calc R . .
C26 C 0.3603(19) 0.6024(12) -0.1392(10) 0.167(10) Uani 1 1 d D . .
H46A H 0.3145 0.5233 -0.2075 0.201 Uiso 1 1 calc R . .
C27 C 0.3628(17) 0.5991(12) -0.0229(10) 0.173(10) Uani 1 1 d D . .
H47A H 0.3225 0.5175 -0.0149 0.207 Uiso 1 1 calc R . .
C28 C 0.4234(9) 0.7132(8) 0.0813(7) 0.047(2) Uani 1 1 d D . .
C29 C 0.4766(13) 0.8236(9) 0.0589(8) 0.081(4) Uani 1 1 d D . .
H49A H 0.5164 0.9061 0.1247 0.098 Uiso 1 1 calc R . .
C30 C 0.4736(13) 0.8173(10) -0.0610(9) 0.078(4) Uani 1 1 d D . .
H50A H 0.5149 0.8974 -0.0712 0.094 Uiso 1 1 calc R . .
O1 O 0.1438(14) 0.3219(16) -0.0299(13) 0.183(6) Uani 1 1 d D . .
O2 O -0.0786(18) 0.2913(17) -0.0222(16) 0.217(8) Uani 1 1 d D . .
O10 O 0.2977(6) 0.4791(5) 0.5607(5) 0.0532(16) Uani 1 1 d . . .
O11 O 0.1598(5) 0.7073(5) 0.6402(6) 0.0459(14) Uani 1 1 d . . .
O12 O 0.3167(5) 0.9006(5) 0.6834(5) 0.0423(13) Uani 1 1 d . . .
O13 O 0.1651(6) 1.2908(5) 0.6612(6) 0.0524(15) Uani 1 1 d . . .
O14 O -0.0550(7) 1.2775(6) 0.6680(8) 0.072(2) Uani 1 1 d . . .
O15 O -0.3826(5) 0.8954(5) 0.7107(5) 0.0369(12) Uani 1 1 d . . .
O16 O -0.3524(5) 0.6976(5) 0.6355(5) 0.0364(12) Uani 1 1 d . . .
N1 N 0.4024(6) 0.7049(6) 0.4412(5) 0.0313(13) Uani 1 1 d D . .
N2 N 0.4200(7) 0.7128(6) -0.1579(5) 0.0405(15) Uani 1 1 d D . .
O01 O -0.0579(19) 1.4990(18) 0.6411(19) 0.033(5) Uiso 0.33 1 d P . .
O04 O 0.055(3) 0.469(2) 0.063(3) 0.325(14) Uani 1 1 d . . .
O02 O 0.018(3) 1.546(3) 0.739(3) 0.118(10) Uiso 0.33 1 d P . .
O03 O -0.041(2) 1.481(2) 0.6099(19) 0.042(6) Uiso 0.33 1 d P . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N1 174.7(2) 1_556 . ?
N2 Cd1 O15 90.6(2) 1_556 1_655 ?
N1 Cd1 O15 89.17(19) . 1_655 ?
N2 Cd1 O10 89.5(2) 1_556 . ?
N1 Cd1 O10 87.76(19) . . ?
O15 Cd1 O10 146.2(2) 1_655 . ?
N2 Cd1 O12 96.2(2) 1_556 . ?
N1 Cd1 O12 88.94(19) . . ?
O15 Cd1 O12 80.07(17) 1_655 . ?
O10 Cd1 O12 133.5(2) . . ?
N2 Cd1 O11 88.2(2) 1_556 . ?
N1 Cd1 O11 95.8(2) . . ?
O15 Cd1 O11 132.68(17) 1_655 . ?
O10 Cd1 O11 81.1(2) . . ?
O12 Cd1 O11 53.13(17) . . ?
N2 Cd1 O16 92.6(2) 1_556 1_655 ?
N1 Cd1 O16 83.06(18) . 1_655 ?
O15 Cd1 O16 53.32(15) 1_655 1_655 ?
O10 Cd1 O16 92.93(18) . 1_655 ?
O12 Cd1 O16 132.63(16) . 1_655 ?
O11 Cd1 O16 173.96(16) . 1_655 ?
C2 C3 C1 116.2(18) 2 . ?
C4 C1 C2 129(3) . . ?
C4 C1 C3 116.0(19) . . ?
C2 C1 C3 115(2) . . ?
C3 C2 C1 129(2) 2 . ?
C1 C4 O1 134(2) . . ?
C1 C4 O2 120(2) . . ?
O1 C4 O2 105(2) . . ?
C16 C11 C12 119.2(6) . . ?
C16 C11 C17 121.7(6) . . ?
C12 C11 C17 119.2(6) . . ?
C13 C12 C11 120.6(6) . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 C18 120.2(7) . . ?
C12 C13 C18 120.3(6) . . ?
C13 C14 C15 120.3(7) . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 C19 121.7(6) . . ?
C14 C15 C19 118.5(6) . . ?
C15 C16 C11 120.5(6) . . ?
O12 C17 O11 120.9(6) . . ?
O12 C17 C11 119.7(6) . . ?
O11 C17 C11 119.4(6) . . ?
O13 C18 O14 122.9(7) . . ?
O13 C18 C13 122.6(7) . . ?
O14 C18 C13 114.4(6) . . ?
O15 C19 O16 121.7(6) . . ?
O15 C19 C15 118.7(6) . . ?
O16 C19 C15 119.5(6) . . ?
N1 C21 C22 123.5(9) . . ?
C23 C22 C21 121.5(9) . . ?
C24 C23 C22 115.0(7) . . ?
C24 C23 C28 122.8(7) . . ?
C22 C23 C28 122.2(7) . . ?
C23 C24 C25 119.9(7) . . ?
N1 C25 C24 124.5(7) . . ?
N2 C26 C27 122.8(10) . . ?
C28 C27 C26 121.4(11) . . ?
C29 C28 C27 114.2(8) . . ?
C29 C28 C23 123.9(7) . . ?
C27 C28 C23 121.8(8) . . ?
C28 C29 C30 120.7(8) . . ?
N2 C30 C29 125.9(8) . . ?
C17 O11 Cd1 90.8(4) . . ?
C17 O12 Cd1 95.1(4) . . ?
C19 O15 Cd1 96.1(4) . 1_455 ?
C19 O16 Cd1 88.0(4) . 1_455 ?
C25 N1 C21 115.4(7) . . ?
C25 N1 Cd1 118.9(5) . . ?
C21 N1 Cd1 125.7(5) . . ?
C30 N2 C26 115.0(7) . . ?
C30 N2 Cd1 123.2(5) . 1_554 ?
C26 N2 Cd1 121.5(6) . 1_554 ?
O03 O01 O02 116(5) . . ?
O01 O02 O03 15.9(14) . . ?
O01 O03 O02 48(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.321(6) 1_556 ?
Cd1 N1 2.338(5) . ?
Cd1 O15 2.355(5) 1_655 ?
Cd1 O10 2.364(5) . ?
Cd1 O12 2.382(5) . ?
Cd1 O11 2.457(5) . ?
Cd1 O16 2.526(5) 1_655 ?
C3 C2 1.26(3) 2 ?
C3 C1 1.44(3) . ?
C1 C4 1.25(3) . ?
C1 C2 1.34(2) . ?
C2 C3 1.26(3) 2 ?
C4 O1 1.33(2) . ?
C4 O2 1.45(3) . ?
C11 C16 1.386(9) . ?
C11 C12 1.404(9) . ?
C11 C17 1.497(10) . ?
C12 C13 1.391(10) . ?
C13 C14 1.380(10) . ?
C13 C18 1.489(10) . ?
C14 C15 1.401(9) . ?
C15 C16 1.387(10) . ?
C15 C19 1.519(9) . ?
C17 O12 1.230(8) . ?
C17 O11 1.259(8) . ?
C18 O13 1.208(9) . ?
C18 O14 1.302(10) . ?
C19 O15 1.253(8) . ?
C19 O16 1.260(8) . ?
C21 N1 1.300(11) . ?
C21 C22 1.365(13) . ?
C22 C23 1.364(12) . ?
C23 C24 1.341(11) . ?
C23 C28 1.480(10) . ?
C24 C25 1.391(11) . ?
C25 N1 1.295(9) . ?
C26 N2 1.316(12) . ?
C26 C27 1.374(15) . ?
C27 C28 1.368(14) . ?
C28 C29 1.326(11) . ?
C29 C30 1.381(12) . ?
C30 N2 1.261(11) . ?
O15 Cd1 2.355(5) 1_455 ?
O16 Cd1 2.526(5) 1_455 ?
N2 Cd1 2.321(6) 1_554 ?
O01 O03 0.43(3) . ?
O01 O02 1.17(3) . ?
O02 O03 1.42(4) . ?
