#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:16:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208973.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_7208973
loop_
_publ_author_name
'Ma, Li'
'Yu, Naiqian'
'Chen, Susu'
'Deng, Hong'
_publ_section_title
;
 Construction of diverse CdII/ZnII coordination polymers based on
 5-(quinolyl)tetrazolate generated via in situ hydrothermal synthesis
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1352
_journal_paper_doi               10.1039/c2ce26323h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C19 H4 Cd2 N5 O8, 1.67(H2 O)'
_chemical_formula_sum            'C19 H7.34 Cd2 N5 O9.67'
_chemical_formula_weight         685.17
_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                102.7390(10)
_cell_angle_beta                 107.2230(10)
_cell_angle_gamma                90.8240(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0822(11)
_cell_length_b                   10.2910(12)
_cell_length_c                   11.6096(13)
_cell_measurement_reflns_used    4206
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.200
_cell_measurement_theta_min      2.04
_cell_volume                     1118.1(2)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5756
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             659.1
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0306
_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)+(0.0505P)²+1.5420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                3571
_reflns_number_total             3951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26323h.txt
_cod_data_source_block           5
_cod_database_code               7208973
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
C1 C 0.6555(4) 0.2864(4) 0.5013(4) 0.0261(9) Uani 1 1 d .
C2 C 0.5904(4) 0.2511(4) 0.5880(4) 0.0257(8) Uani 1 1 d .
C3 C 0.5072(5) 0.3456(4) 0.6354(4) 0.0300(9) Uani 1 1 d .
C4 C 0.4502(4) 0.2064(4) 0.7498(4) 0.0264(9) Uani 1 1 d .
C5 C 0.3783(5) 0.1846(5) 0.8328(4) 0.0374(11) Uani 1 1 d .
C6 C 0.3854(5) 0.0658(5) 0.8685(4) 0.0419(12) Uani 1 1 d .
C7 C 0.4628(6) -0.0356(5) 0.8232(5) 0.0458(12) Uani 1 1 d .
C8 C 0.5340(5) -0.0168(5) 0.7435(4) 0.0376(11) Uani 1 1 d .
C9 C 0.5290(4) 0.1071(4) 0.7053(4) 0.0267(9) Uani 1 1 d .
C10 C 0.6014(4) 0.1315(4) 0.6239(4) 0.0280(9) Uani 1 1 d .
C11 C 0.7650(4) 0.3498(4) 0.0330(4) 0.0271(9) Uani 1 1 d .
C12 C 0.8367(4) 0.3034(4) -0.0629(3) 0.0219(8) Uani 1 1 d .
C13 C 0.8717(4) 0.1727(4) -0.0890(4) 0.0243(8) Uani 1 1 d .
C14 C 0.9469(4) 0.1348(4) -0.1725(4) 0.0239(8) Uani 1 1 d .
C15 C 0.9834(4) -0.0071(4) -0.2044(4) 0.0284(9) Uani 1 1 d .
C16 C 0.9890(4) 0.2285(4) -0.2279(4) 0.0242(8) Uani 1 1 d .
C17 C 0.9528(4) 0.3588(4) -0.2031(4) 0.0222(8) Uani 1 1 d .
C18 C 1.0044(4) 0.4612(4) -0.2579(4) 0.0254(9) Uani 1 1 d .
C19 C 0.8750(4) 0.3968(4) -0.1216(3) 0.0217(8) Uani 1 1 d .
Cd1 Cd 0.66157(3) 0.49035(3) 0.21613(3) 0.02620(11) Uani 1 1 d .
Cd2 Cd 1.05196(3) -0.25632(3) -0.28539(3) 0.02407(11) Uani 1 1 d .
N1 N 0.6099(4) 0.3781(4) 0.4381(3) 0.0329(8) Uani 1 1 d .
N2 N 0.6934(4) 0.3794(4) 0.3684(3) 0.0289(8) Uani 1 1 d .
N3 N 0.7861(4) 0.2920(4) 0.3894(3) 0.0294(8) Uani 1 1 d .
N4 N 0.7656(4) 0.2310(4) 0.4736(3) 0.0317(8) Uani 1 1 d .
N5 N 0.4399(4) 0.3253(4) 0.7127(3) 0.0287(8) Uani 1 1 d .
O1 O 0.7631(3) 0.2812(3) 0.1099(3) 0.0305(7) Uani 1 1 d .
O2 O 0.7119(3) 0.4611(3) 0.0370(3) 0.0327(7) Uani 1 1 d .
O3 O 0.9301(4) -0.0974(3) -0.1715(3) 0.0450(9) Uani 1 1 d .
O4 O 1.0681(3) -0.0322(3) -0.2655(3) 0.0403(8) Uani 1 1 d .
O5 O 1.1001(3) 0.4347(3) -0.3065(3) 0.0325(7) Uani 1 1 d .
O6 O 0.95149(17) 0.57170(17) -0.24744(16) 0.0370(7) Uani 1 1 d .
O1W O 0.44228(17) 0.39011(17) 0.11698(16) 0.0474(9) Uani 1 1 d R
H1B H 0.3893 0.4325 0.0698 0.071 Uiso 1 1 d R
H1A H 0.3895 0.3464 0.1424 0.071 Uiso 1 1 d R
O2W O 0.87508(17) -0.28103(17) -0.46956(16) 0.0443(8) Uani 1 1 d R
H2B H 0.8603 -0.2064 -0.4886 0.066 Uiso 1 1 d R
H2A H 0.8999 -0.3288 -0.5280 0.066 Uiso 1 1 d R
O3W O 0.83937(17) 0.95511(17) 0.45929(16) 0.0667(12) Uani 1 1 d R
H3A H 0.8826 1.0319 0.4932 0.100 Uiso 1 1 d R
H3B H 0.7597 0.9621 0.4703 0.100 Uiso 1 1 d R
O4W O 0.29466(17) 0.29052(17) 0.23832(16) 0.081(2) Uani 0.67 1 d PR
H4A H 0.2459 0.2775 0.1626 0.122 Uiso 0.67 1 d PR
H4B H 0.2819 0.3695 0.2719 0.122 Uiso 0.67 1 d PR
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'
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 0.0060 '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
N1 C1 N4 111.7(4) . .
N1 C1 C2 122.8(3) . .
N4 C1 C2 125.5(4) . .
C10 C2 C3 118.5(4) . .
C10 C2 C1 124.4(4) . .
C3 C2 C1 117.1(4) . .
N5 C3 C2 123.4(4) . .
N5 C4 C9 121.0(4) . .
N5 C4 C5 118.9(4) . .
C9 C4 C5 120.1(4) . .
C6 C5 C4 119.5(5) . .
C5 C6 C7 120.9(4) . .
C8 C7 C6 120.7(4) . .
C7 C8 C9 119.5(4) . .
C4 C9 C10 119.2(4) . .
C4 C9 C8 119.2(4) . .
C10 C9 C8 121.6(4) . .
C2 C10 C9 119.1(4) . .
O1 C11 O2 121.7(4) . .
O1 C11 C12 120.0(4) . .
O2 C11 C12 118.3(3) . .
C13 C12 C19 120.2(3) . .
C13 C12 C11 121.0(3) . .
C19 C12 C11 118.7(3) . .
C12 C13 C14 119.7(4) . .
C13 C14 C16 120.2(4) . .
C13 C14 C15 120.7(4) . .
C16 C14 C15 119.1(4) . .
O3 C15 O4 121.1(4) . .
O3 C15 C14 120.7(4) . .
O4 C15 C14 118.2(4) . .
C17 C16 C14 120.2(4) . .
C16 C17 C19 119.9(4) . .
C16 C17 C18 120.0(3) . .
C19 C17 C18 120.0(3) . .
O5 C18 O6 124.0(4) . .
O5 C18 C17 119.2(4) . .
O6 C18 C17 116.8(3) . .
C17 C19 C12 119.7(3) . .
O2 Cd1 N2 135.88(11) . .
O2 Cd1 O1W 91.78(9) . .
N2 Cd1 O1W 92.44(11) . .
O2 Cd1 N5 121.33(11) . 2_666
N2 Cd1 N5 102.75(12) . 2_666
O1W Cd1 N5 87.10(10) . 2_666
O2 Cd1 O5 83.95(11) . 2_765
N2 Cd1 O5 85.85(12) . 2_765
O1W Cd1 O5 171.82(8) . 2_765
N5 Cd1 O5 101.08(12) 2_666 2_765
O2 Cd1 O1 53.38(10) . .
N2 Cd1 O1 82.75(11) . .
O1W Cd1 O1 89.63(8) . .
N5 Cd1 O1 173.71(11) 2_666 .
O5 Cd1 O1 82.22(10) 2_765 .
O6 Cd2 O4 146.66(9) 1_545 .
O6 Cd2 N3 119.63(10) 1_545 2_755
O4 Cd2 N3 93.70(12) . 2_755
O6 Cd2 O2W 89.47(6) 1_545 .
O4 Cd2 O2W 89.84(10) . .
N3 Cd2 O2W 90.91(10) 2_755 .
O6 Cd2 O1 82.47(9) 1_545 2_755
O4 Cd2 O1 102.03(12) . 2_755
N3 Cd2 O1 85.03(11) 2_755 2_755
O2W Cd2 O1 167.66(8) . 2_755
O6 Cd2 O3 91.71(9) 1_545 .
O4 Cd2 O3 55.03(11) . .
N3 Cd2 O3 148.50(12) 2_755 .
O2W Cd2 O3 92.53(10) . .
O1 Cd2 O3 97.01(12) 2_755 .
C1 N1 N2 104.8(3) . .
N3 N2 N1 109.7(3) . .
N3 N2 Cd1 124.5(2) . .
N1 N2 Cd1 125.3(3) . .
N2 N3 N4 109.6(3) . .
N2 N3 Cd2 121.7(3) . 2_755
N4 N3 Cd2 128.6(3) . 2_755
N3 N4 C1 104.2(3) . .
C3 N5 C4 118.9(3) . .
C3 N5 Cd1 112.5(3) . 2_666
C4 N5 Cd1 128.2(3) . 2_666
C11 O1 Cd2 128.5(3) . 2_755
C11 O1 Cd1 83.7(2) . .
Cd2 O1 Cd1 98.95(10) 2_755 .
C11 O2 Cd1 100.8(2) . .
C15 O3 Cd2 87.7(3) . .
C15 O4 Cd2 96.0(3) . .
C18 O5 Cd1 126.7(3) . 2_765
C18 O6 Cd2 119.5(2) . 1_565
Cd1 O1W H1B 115.0 . .
Cd1 O1W H1A 130.2 . .
H1B O1W H1A 105.9 . .
Cd2 O2W H2B 111.0 . .
Cd2 O2W H2A 109.4 . .
H2B O2W H2A 105.4 . .
H3A O3W H3B 104.9 . .
H4A O4W H4B 105.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.326(5) .
C1 N4 1.345(5) .
C1 C2 1.457(5) .
C2 C10 1.380(6) .
C2 C3 1.419(6) .
C3 N5 1.323(5) .
C4 N5 1.380(5) .
C4 C9 1.406(6) .
C4 C5 1.418(6) .
C5 C6 1.372(7) .
C6 C7 1.414(8) .
C7 C8 1.370(7) .
C8 C9 1.436(6) .
C9 C10 1.413(6) .
C11 O1 1.259(5) .
C11 O2 1.269(5) .
C11 C12 1.497(5) .
C12 C13 1.387(5) .
C12 C19 1.404(5) .
C13 C14 1.394(5) .
C14 C16 1.395(6) .
C14 C15 1.505(5) .
C15 O3 1.249(5) .
C15 O4 1.259(5) .
C16 C17 1.386(5) .
C17 C19 1.396(5) .
C17 C18 1.503(5) .
C18 O5 1.259(5) .
C18 O6 1.260(4) .
Cd1 O2 2.242(3) .
Cd1 N2 2.257(3) .
Cd1 O1W 2.2761(17) .
Cd1 N5 2.279(3) 2_666
Cd1 O5 2.360(3) 2_765
Cd1 O1 2.616(3) .
Cd2 O6 2.2156(18) 1_545
Cd2 O4 2.265(3) .
Cd2 N3 2.291(3) 2_755
Cd2 O2W 2.3034(18) .
Cd2 O1 2.385(3) 2_755
Cd2 O3 2.449(3) .
N1 N2 1.332(5) .
N2 N3 1.314(5) .
N3 N4 1.334(5) .
N3 Cd2 2.291(3) 2_755
N5 Cd1 2.279(3) 2_666
O1 Cd2 2.385(3) 2_755
O5 Cd1 2.360(3) 2_765
O6 Cd2 2.2156(18) 1_565
O1W H1B 0.8448 .
O1W H1A 0.8471 .
O2W H2B 0.8483 .
O2W H2A 0.8496 .
O3W H3A 0.8490 .
O3W H3B 0.8515 .
O4W H4A 0.8504 .
O4W H4B 0.8493 .
