#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512645.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_1512645
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_moiety         'C9 H11 Cd Cl N6 O'
_chemical_formula_sum            'C9 H11 Cd Cl N6 O'
_chemical_formula_weight         367.10
_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
_cell_angle_alpha                79.4910(10)
_cell_angle_beta                 86.4920(10)
_cell_angle_gamma                75.5240(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9200(5)
_cell_length_b                   9.7325(7)
_cell_length_c                   10.3635(8)
_cell_measurement_reflns_used    1820
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.97
_cell_volume                     664.39(9)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2006)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6574
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .06
_refine_diff_density_max         2.203
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0352
_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)+(0.0494P)²+2.0665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                3076
_reflns_number_total             3229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-417-427-4.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        664.39(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512645
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
Cd1 Cd 0.73191(3) 0.52500(3) 0.63738(2) 0.01701(10) Uani 1 1 d .
Cl1 Cl 0.77965(16) 0.26557(12) 0.74361(11) 0.0334(2) Uani 1 1 d .
O1 O 0.6931(4) 0.7636(3) 0.5432(3) 0.0254(6) Uani 1 1 d .
C1 C 1.1005(5) 0.6068(4) 0.7427(3) 0.0175(6) Uani 1 1 d .
C2 C 0.9494(5) 0.6435(4) 0.8445(3) 0.0189(6) Uani 1 1 d .
C3 C 0.9895(6) 0.7023(5) 0.9492(4) 0.0276(8) Uani 1 1 d .
H3 H 1.1119 0.7240 0.9546 0.033 Uiso 1 1 calc R
C4 C 0.8430(6) 0.7281(5) 1.0462(4) 0.0297(8) Uani 1 1 d .
H4 H 0.8662 0.7666 1.1179 0.036 Uiso 1 1 calc R
C5 C 0.6644(6) 0.6956(5) 1.0339(4) 0.0273(8) Uani 1 1 d .
H5 H 0.5640 0.7123 1.0971 0.033 Uiso 1 1 calc R
C6 C 0.6349(5) 0.6377(4) 0.9264(4) 0.0224(7) Uani 1 1 d .
H6 H 0.5132 0.6157 0.9192 0.027 Uiso 1 1 calc R
C7 C 0.6132(6) 0.8216(4) 0.4371(4) 0.0268(8) Uani 1 1 d .
H7 H 0.5208 0.7806 0.4068 0.032 Uiso 1 1 calc R
C8 C 0.8027(8) 1.0023(5) 0.4035(7) 0.0512(14) Uani 1 1 d .
H8A H 0.8435 0.9580 0.4914 0.077 Uiso 1 1 calc R
H8B H 0.7485 1.1037 0.4003 0.077 Uiso 1 1 calc R
H8C H 0.9159 0.9872 0.3449 0.077 Uiso 1 1 calc R
C9 C 0.5446(10) 1.0071(5) 0.2430(5) 0.0516(14) Uani 1 1 d .
H9A H 0.4525 0.9530 0.2274 0.077 Uiso 1 1 calc R
H9B H 0.6385 1.0103 0.1711 0.077 Uiso 1 1 calc R
H9C H 0.4727 1.1034 0.2508 0.077 Uiso 1 1 calc R
N1 N 1.0700(4) 0.5477(3) 0.6423(3) 0.0177(5) Uani 1 1 d .
N2 N 1.2431(4) 0.5266(3) 0.5763(3) 0.0185(6) Uani 1 1 d .
N3 N 1.3729(4) 0.5719(3) 0.6359(3) 0.0199(6) Uani 1 1 d .
N4 N 1.2858(4) 0.6237(3) 0.7417(3) 0.0213(6) Uani 1 1 d .
N5 N 0.7735(4) 0.6120(3) 0.8321(3) 0.0186(6) Uani 1 1 d .
N6 N 0.6511(6) 0.9382(4) 0.3641(4) 0.0354(8) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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
O1 Cd1 N2 87.25(10) . 2_766
O1 Cd1 N5 82.85(10) . .
N2 Cd1 N5 164.41(10) 2_766 .
O1 Cd1 N1 79.42(10) . .
N2 Cd1 N1 95.21(10) 2_766 .
N5 Cd1 N1 71.19(10) . .
O1 Cd1 N3 86.59(10) . 1_455
N2 Cd1 N3 91.42(10) 2_766 1_455
N5 Cd1 N3 99.95(10) . 1_455
N1 Cd1 N3 164.18(10) . 1_455
O1 Cd1 Cl1 178.71(7) . .
N2 Cd1 Cl1 93.67(8) 2_766 .
N5 Cd1 Cl1 96.06(8) . .
N1 Cd1 Cl1 99.58(8) . .
N3 Cd1 Cl1 94.30(8) 1_455 .
C7 O1 Cd1 125.6(2) . .
N1 C1 N4 111.9(3) . .
N1 C1 C2 123.5(3) . .
N4 C1 C2 124.5(3) . .
N5 C2 C3 122.5(3) . .
N5 C2 C1 115.9(3) . .
C3 C2 C1 121.5(3) . .
C2 C3 C4 118.7(4) . .
C5 C4 C3 118.8(4) . .
C4 C5 C6 119.2(4) . .
N5 C6 C5 123.0(3) . .
O1 C7 N6 123.9(4) . .
C1 N1 N2 105.0(3) . .
C1 N1 Cd1 112.4(2) . .
N2 N1 Cd1 142.5(2) . .
N3 N2 N1 109.2(3) . .
N3 N2 Cd1 127.3(2) . 2_766
N1 N2 Cd1 121.7(2) . 2_766
N2 N3 N4 109.4(3) . .
N2 N3 Cd1 135.0(2) . 1_655
N4 N3 Cd1 112.9(2) . 1_655
C1 N4 N3 104.5(3) . .
C6 N5 C2 117.7(3) . .
C6 N5 Cd1 125.7(2) . .
C2 N5 Cd1 116.5(2) . .
C7 N6 C9 121.8(4) . .
C7 N6 C8 120.2(4) . .
C9 N6 C8 118.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.305(3) .
Cd1 N2 2.345(3) 2_766
Cd1 N5 2.385(3) .
Cd1 N1 2.409(3) .
Cd1 N3 2.411(3) 1_455
Cd1 Cl1 2.5119(11) .
O1 C7 1.236(5) .
C1 N1 1.329(4) .
C1 N4 1.332(4) .
C1 C2 1.466(5) .
C2 N5 1.346(4) .
C2 C3 1.388(5) .
C3 C4 1.393(5) .
C4 C5 1.368(6) .
C5 C6 1.384(5) .
C6 N5 1.338(5) .
C7 N6 1.319(5) .
C8 N6 1.459(7) .
C9 N6 1.458(7) .
N1 N2 1.332(4) .
N2 N3 1.323(4) .
N2 Cd1 2.345(3) 2_766
N3 N4 1.337(4) .
N3 Cd1 2.411(3) 1_655
