#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512647.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_1512647
loop_
_publ_author_name
'Kari Darling'
'Wayne Ouellette'
'Steven Pellizzeri'
'Tiffany Smith'
'Jose Vargas'
'Steven Tomaszfski'
'Charles J. O-Connor'
'Jon Zubieta'
_publ_section_title
;
 One- and two-dimensional coordination polymers of substituted tetrazoles
 with cadmium(II)
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              417
_journal_page_last               427
_journal_paper_doi               10.1016/j.ica.2012.05.019
_journal_volume                  392
_journal_year                    2012
_chemical_formula_sum            'C6 H6 Cd1.5 N11 O'
_chemical_formula_weight         416.82
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.8449(10)
_cell_length_b                   12.6638(16)
_cell_length_c                   24.194(3)
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      3.17
_cell_volume                     2403.6(5)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2011)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2011)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2011)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2010)'
_computing_publication_material  'Bruker SHELXTL(Bruker,2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0089
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39962
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (Sheldrick, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0155
_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)+(0.0214P)²+2.8376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0419
_reflns_number_gt                3756
_reflns_number_total             4006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-417-427-6.cif
_cod_data_source_block           pbca
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C6 H6 Cd1.50 N11 O'
_cod_database_code               1512647
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Cd1 Cd 0.168393(13) 0.238577(7) 0.082105(4) 0.00916(3) Uani 1 1 d .
Cd2 Cd 0.0000 0.5000 0.0000 0.00817(3) Uani 1 2 d S
O1 O 0.44471(14) 0.26024(8) 0.11655(5) 0.0151(2) Uani 1 1 d .
H1A H 0.4970 0.3020 0.0970 0.037(7) Uiso 1 1 calc R
H1B H 0.4978 0.2018 0.1192 0.046(8) Uiso 1 1 d R
N1 N -0.14860(16) 0.64575(10) 0.33583(5) 0.0117(2) Uani 1 1 d .
N2 N 0.02281(18) 0.40169(10) 0.17613(5) 0.0144(2) Uani 1 1 d .
N3 N 0.04343(17) 0.38861(9) 0.12161(5) 0.0125(2) Uani 1 1 d .
N4 N -0.01247(16) 0.47384(9) 0.09498(5) 0.0114(2) Uani 1 1 d .
N5 N -0.06971(16) 0.54488(9) 0.13149(5) 0.0120(2) Uani 1 1 d .
N6 N 0.17170(16) 0.34727(10) 0.00228(5) 0.0120(2) Uani 1 1 d .
N7 N 0.27684(16) 0.32791(9) -0.03234(5) 0.0105(2) Uani 1 1 d .
N8 N 0.37474(17) 0.30758(11) -0.06653(6) 0.0162(2) Uani 1 1 d .
N9 N 0.25847(16) 0.10497(9) 0.02242(5) 0.0122(2) Uani 1 1 d .
N10 N 0.15761(16) 0.09141(9) -0.01472(5) 0.0121(2) Uani 1 1 d .
N11 N 0.06268(19) 0.07713(11) -0.05053(6) 0.0190(3) Uani 1 1 d .
C1 C -0.04689(19) 0.49811(10) 0.18101(6) 0.0111(2) Uani 1 1 d .
C2 C -0.08800(18) 0.54733(11) 0.23435(6) 0.0108(2) Uani 1 1 d .
C3 C -0.17203(18) 0.64460(11) 0.23669(6) 0.0119(2) Uani 1 1 d .
H3 H -0.2082 0.6780 0.2045 0.014 Uiso 1 1 calc R
C4 C -0.20034(18) 0.69036(11) 0.28814(6) 0.0120(2) Uani 1 1 d .
H4 H -0.2575 0.7546 0.2897 0.014 Uiso 1 1 calc R
H5 H -0.0348 0.5197 0.3662 0.014 Uiso 1 1 d R
C5 C -0.0707(2) 0.55087(11) 0.33348(6) 0.0139(3) Uani 1 1 d .
C6 C -0.0396(2) 0.49904(11) 0.28404(6) 0.0140(3) Uani 1 1 d .
H6 H 0.0127 0.4331 0.2838 0.017 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'
N N 0.0061 0.0033 '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'
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 Cd1 N9 100.54(4) 3_545 .
N1 Cd1 O1 79.39(4) 3_545 .
N9 Cd1 O1 91.42(4) . .
N1 Cd1 N3 91.94(4) 3_545 .
N9 Cd1 N3 165.33(4) . .
O1 Cd1 N3 98.48(4) . .
N1 Cd1 N6 174.18(4) 3_545 .
N9 Cd1 N6 85.04(4) . .
O1 Cd1 N6 102.24(4) . .
N3 Cd1 N6 82.30(4) . .
N1 Cd1 N8 86.95(4) 3_545 4_455
N9 Cd1 N8 90.97(5) . 4_455
O1 Cd1 N8 166.34(4) . 4_455
N3 Cd1 N8 81.96(5) . 4_455
N6 Cd1 N8 91.37(4) . 4_455
N4 Cd2 N4 180.0 . 5_565
N4 Cd2 N6 83.34(4) . .
N4 Cd2 N6 96.66(4) 5_565 .
N4 Cd2 N6 96.66(4) . 5_565
N4 Cd2 N6 83.34(4) 5_565 5_565
N6 Cd2 N6 180.00(6) . 5_565
N4 Cd2 N9 83.55(4) . 8_665
N4 Cd2 N9 96.45(4) 5_565 8_665
N6 Cd2 N9 89.89(4) . 8_665
N6 Cd2 N9 90.11(4) 5_565 8_665
N4 Cd2 N9 96.45(4) . 4_455
N4 Cd2 N9 83.55(4) 5_565 4_455
N6 Cd2 N9 90.11(4) . 4_455
N6 Cd2 N9 89.89(4) 5_565 4_455
N9 Cd2 N9 180.00(6) 8_665 4_455
Cd1 O1 H1A 109.5 . .
Cd1 O1 H1B 112.2 . .
H1A O1 H1B 111.0 . .
C4 N1 C5 118.27(12) . .
C4 N1 Cd1 120.13(9) . 3
C5 N1 Cd1 121.30(9) . 3
N3 N2 C1 104.37(12) . .
N4 N3 N2 109.67(11) . .
N4 N3 Cd1 126.74(9) . .
N2 N3 Cd1 123.56(9) . .
N3 N4 N5 109.65(11) . .
N3 N4 Cd2 125.46(9) . .
N5 N4 Cd2 124.82(9) . .
N4 N5 C1 104.28(11) . .
N7 N6 Cd2 122.93(9) . .
N7 N6 Cd1 117.20(9) . .
Cd2 N6 Cd1 119.27(5) . .
N8 N7 N6 178.04(15) . .
N7 N8 Cd1 143.23(11) . 4
N10 N9 Cd1 111.38(9) . .
N10 N9 Cd2 105.81(9) . 4
Cd1 N9 Cd2 141.99(6) . 4
N11 N10 N9 178.92(15) . .
N2 C1 N5 112.04(12) . .
N2 C1 C2 123.53(13) . .
N5 C1 C2 124.41(12) . .
C3 C2 C6 118.52(12) . .
C3 C2 C1 120.85(12) . .
C6 C2 C1 120.60(12) . .
C4 C3 C2 118.59(13) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
N1 C4 C3 122.94(13) . .
N1 C4 H4 118.5 . .
C3 C4 H4 118.5 . .
N1 C5 C6 122.55(13) . .
N1 C5 H5 118.7 . .
C6 C5 H5 118.8 . .
C5 C6 C2 119.08(13) . .
C5 C6 H6 120.5 . .
C2 C6 H6 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.3126(12) 3_545
Cd1 N9 2.3339(12) .
Cd1 O1 2.3384(12) .
Cd1 N3 2.3419(12) .
Cd1 N6 2.3718(12) .
Cd1 N8 2.4064(13) 4_455
Cd2 N4 2.3239(12) .
Cd2 N4 2.3239(12) 5_565
Cd2 N6 2.3576(12) .
Cd2 N6 2.3576(12) 5_565
Cd2 N9 2.3773(12) 8_665
Cd2 N9 2.3773(12) 4_455
O1 H1A 0.8200 .
O1 H1B 0.8519 .
N1 C4 1.3475(18) .
N1 C5 1.3490(18) .
N1 Cd1 2.3125(12) 3
N2 N3 1.3394(17) .
N2 C1 1.3431(17) .
N3 N4 1.3313(16) .
N4 N5 1.3383(16) .
N5 C1 1.3485(18) .
N6 N7 1.2008(17) .
N7 N8 1.1577(18) .
N8 Cd1 2.4064(13) 4
N9 N10 1.2097(17) .
N9 Cd2 2.3773(12) 4
N10 N11 1.1567(18) .
C1 C2 1.4690(19) .
C2 C3 1.3983(19) .
C2 C6 1.401(2) .
C3 C4 1.3909(19) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.386(2) .
C5 H5 0.9295 .
C6 H6 0.9300 .
