#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/77/4307777.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_4307777
loop_
_publ_author_name
'Wayne Ouellette'
'Bruce S. Hudson'
'Jon Zubieta'
_publ_contact_author_address
;Department of Chemistry
111 College Place
Syracuse University
Syracuse, NY 13244    
;
_publ_contact_author_name        'Jon Zubieta'
_publ_section_title
;
Hydrothermal and Structural Chemistry of the Zinc(II)- and
Cadmium(II)-1,2,4-Triazolate Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4887
_journal_page_last               4904
_journal_paper_doi               10.1021/ic062269a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C3 H3 Cd I0.5 N4.5'
_chemical_formula_weight         277.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.8569(5)
_cell_length_b                   10.3906(6)
_cell_length_c                   18.5780(11)
_cell_measurement_reflns_used    3640
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.25
_cell_volume                     1516.67(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEX CCD area detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15132
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    4.837
_exptl_absorpt_correction_T_max  0.9095
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (SHELDRICK, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.531
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0295
_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)+(0.0204P)²+5.9427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                1747
_reflns_number_total             1951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062269a-file002_08.cif
_cod_data_source_block           Compound_8_[Cd2(trz)3I]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_formula_sum        'C3 H3 Cd I0.50 N4.50'
_cod_database_code               4307777
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.75527(5) 1.2500 0.57611(3) 0.03622(13) Uani 1 2 d S . .
Cd1 Cd 0.40565(5) 1.2500 0.57623(2) 0.01371(10) Uani 1 2 d S . .
Cd2 Cd 0.52148(5) 0.7500 0.76785(2) 0.01146(10) Uani 1 2 d S . .
N1 N 0.3235(4) 1.0793(3) 0.63819(17) 0.0176(7) Uani 1 1 d . . .
N2 N 0.1983(4) 0.9092(3) 0.68721(17) 0.0158(7) Uani 1 1 d . . .
N3 N 0.3637(4) 0.9139(3) 0.71177(18) 0.0181(7) Uani 1 1 d . . .
N4 N 0.3363(6) 0.7500 0.8635(2) 0.0162(9) Uani 1 2 d S . .
N5 N 0.1663(6) 0.7500 0.8466(2) 0.0192(10) Uani 1 2 d S . .
N6 N 0.1888(6) 0.7500 0.9654(3) 0.0194(10) Uani 1 2 d S . .
C1 C 0.1809(5) 1.0097(4) 0.6445(2) 0.0201(8) Uani 1 1 d . . .
H1 H 0.0776 1.0306 0.6207 0.024 Uiso 1 1 calc R . .
C2 C 0.4328(5) 1.0147(4) 0.6808(2) 0.0207(8) Uani 1 1 d . . .
H2 H 0.5480 1.0396 0.6878 0.025 Uiso 1 1 calc R . .
C3 C 0.3438(7) 0.7500 0.9338(3) 0.0200(12) Uani 1 2 d S . .
H3 H 0.4476 0.7500 0.9600 0.024 Uiso 1 2 calc SR . .
C4 C 0.0842(7) 0.7500 0.9082(3) 0.0223(13) Uani 1 2 d S . .
H4 H -0.0364 0.7500 0.9119 0.027 Uiso 1 2 calc SR . .
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'
I I -0.4742 1.8119 '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
N6 Cd1 N1 113.01(10) 2_574 7_585 ?
N6 Cd1 N1 113.01(10) 2_574 . ?
N1 Cd1 N1 106.70(18) 7_585 . ?
N6 Cd1 I1 109.76(12) 2_574 . ?
N1 Cd1 I1 107.00(9) 7_585 . ?
N1 Cd1 I1 107.00(9) . . ?
N4 Cd2 N2 95.81(11) . 6_657 ?
N4 Cd2 N2 95.81(11) . 4_566 ?
N2 Cd2 N2 91.17(16) 6_657 4_566 ?
N4 Cd2 N3 90.50(11) . . ?
N2 Cd2 N3 87.62(11) 6_657 . ?
N2 Cd2 N3 173.66(12) 4_566 . ?
N4 Cd2 N3 90.50(11) . 7_575 ?
N2 Cd2 N3 173.66(12) 6_657 7_575 ?
N2 Cd2 N3 87.62(11) 4_566 7_575 ?
N3 Cd2 N3 92.90(17) . 7_575 ?
N4 Cd2 N5 168.83(16) . 6_657 ?
N2 Cd2 N5 92.00(11) 6_657 6_657 ?
N2 Cd2 N5 92.00(11) 4_566 6_657 ?
N3 Cd2 N5 81.84(11) . 6_657 ?
N3 Cd2 N5 81.83(11) 7_575 6_657 ?
C1 N1 C2 102.3(3) . . ?
C1 N1 Cd1 136.4(3) . . ?
C2 N1 Cd1 121.3(3) . . ?
C1 N2 N3 105.6(3) . . ?
C1 N2 Cd2 136.1(3) . 6_557 ?
N3 N2 Cd2 118.1(2) . 6_557 ?
C2 N3 N2 105.9(3) . . ?
C2 N3 Cd2 123.7(3) . . ?
N2 N3 Cd2 128.2(2) . . ?
C3 N4 N5 105.8(4) . . ?
C3 N4 Cd2 138.1(4) . . ?
N5 N4 Cd2 116.1(3) . . ?
C4 N5 N4 106.2(4) . . ?
C4 N5 Cd2 122.5(4) . 6_557 ?
N4 N5 Cd2 131.4(3) . 6_557 ?
C4 N6 C3 102.0(5) . . ?
C4 N6 Cd1 122.5(4) . 2_575 ?
C3 N6 Cd1 135.5(4) . 2_575 ?
N2 C1 N1 113.2(3) . . ?
N3 C2 N1 113.0(3) . . ?
N4 C3 N6 113.1(5) . . ?
N5 C4 N6 112.9(5) . . ?
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
I1 Cd1 2.7469(6) . ?
Cd1 N6 2.189(5) 2_574 ?
Cd1 N1 2.210(3) 7_585 ?
Cd1 N1 2.210(3) . ?
Cd2 N4 2.296(5) . ?
Cd2 N2 2.316(3) 6_657 ?
Cd2 N2 2.316(3) 4_566 ?
Cd2 N3 2.350(3) . ?
Cd2 N3 2.350(3) 7_575 ?
Cd2 N5 2.411(5) 6_657 ?
N1 C1 1.339(5) . ?
N1 C2 1.348(5) . ?
N2 C1 1.318(5) . ?
N2 N3 1.378(4) . ?
N2 Cd2 2.316(3) 6_557 ?
N3 C2 1.312(5) . ?
N4 C3 1.308(7) . ?
N4 N5 1.372(6) . ?
N5 C4 1.314(7) . ?
N5 Cd2 2.411(5) 6_557 ?
N6 C4 1.343(7) . ?
N6 C3 1.352(7) . ?
N6 Cd1 2.189(5) 2_575 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Cd1 N1 C1 -40.4(4) 2_574 . . . ?
N1 Cd1 N1 C1 84.4(4) 7_585 . . . ?
I1 Cd1 N1 C1 -161.3(4) . . . . ?
N6 Cd1 N1 C2 136.0(3) 2_574 . . . ?
N1 Cd1 N1 C2 -99.1(3) 7_585 . . . ?
I1 Cd1 N1 C2 15.1(3) . . . . ?
C1 N2 N3 C2 -1.3(4) . . . . ?
Cd2 N2 N3 C2 -177.2(3) 6_557 . . . ?
C1 N2 N3 Cd2 -164.4(3) . . . . ?
Cd2 N2 N3 Cd2 19.6(4) 6_557 . . . ?
N4 Cd2 N3 C2 135.7(3) . . . . ?
N2 Cd2 N3 C2 39.9(3) 6_657 . . . ?
N2 Cd2 N3 C2 -39.1(13) 4_566 . . . ?
N3 Cd2 N3 C2 -133.7(3) 7_575 . . . ?
N5 Cd2 N3 C2 -52.4(3) 6_657 . . . ?
N4 Cd2 N3 N2 -63.8(3) . . . . ?
N2 Cd2 N3 N2 -159.6(3) 6_657 . . . ?
N2 Cd2 N3 N2 121.3(9) 4_566 . . . ?
N3 Cd2 N3 N2 26.7(4) 7_575 . . . ?
N5 Cd2 N3 N2 108.0(3) 6_657 . . . ?
N2 Cd2 N4 C3 -45.89(8) 6_657 . . . ?
N2 Cd2 N4 C3 45.89(8) 4_566 . . . ?
N3 Cd2 N4 C3 -133.55(8) . . . . ?
N3 Cd2 N4 C3 133.55(8) 7_575 . . . ?
N5 Cd2 N4 C3 180.000(5) 6_657 . . . ?
N2 Cd2 N4 N5 134.11(8) 6_657 . . . ?
N2 Cd2 N4 N5 -134.11(8) 4_566 . . . ?
N3 Cd2 N4 N5 46.45(8) . . . . ?
N3 Cd2 N4 N5 -46.45(8) 7_575 . . . ?
N5 Cd2 N4 N5 0.000(5) 6_657 . . . ?
C3 N4 N5 C4 0.000(3) . . . . ?
Cd2 N4 N5 C4 180.000(2) . . . . ?
C3 N4 N5 Cd2 180.000(2) . . . 6_557 ?
Cd2 N4 N5 Cd2 0.000(3) . . . 6_557 ?
N3 N2 C1 N1 1.0(5) . . . . ?
Cd2 N2 C1 N1 175.8(3) 6_557 . . . ?
C2 N1 C1 N2 -0.3(5) . . . . ?
Cd1 N1 C1 N2 176.6(3) . . . . ?
N2 N3 C2 N1 1.2(5) . . . . ?
Cd2 N3 C2 N1 165.3(3) . . . . ?
C1 N1 C2 N3 -0.6(5) . . . . ?
Cd1 N1 C2 N3 -178.1(3) . . . . ?
N5 N4 C3 N6 0.000(3) . . . . ?
Cd2 N4 C3 N6 180.000(3) . . . . ?
C4 N6 C3 N4 0.000(3) . . . . ?
Cd1 N6 C3 N4 180.000(3) 2_575 . . . ?
N4 N5 C4 N6 0.000(3) . . . . ?
Cd2 N5 C4 N6 180.000(2) 6_557 . . . ?
C3 N6 C4 N5 0.000(3) . . . . ?
Cd1 N6 C4 N5 180.000(2) 2_575 . . . ?
