#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/90/4319022.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_4319022
loop_
_publ_author_name
'Xiang Xue'
'Xi-Sen Wang'
'Li-Zhong Wang'
'Ren-Gen Xiong'
'Brendan F. Abrahams'
'Xiao-Zeng You'
'Zi-Ling Xue'
'Chi-Ming Che'
_publ_contact_author_address
;
Prof. Ren-Gen Xiong
Coordination Chemistry Institue
Nanjing University, Nanjing
210093, P. R. China
;
_publ_contact_author_email       xiongrg@netra.nju.edu.cn
_publ_contact_author_fax         86-25-3317761
_publ_contact_author_name        'Prof. Ren-Gen Xiong'
_publ_contact_author_phone       86-25-3594724
_publ_section_title
;
 Hydrothermal Preparation of Novel Cd(II) Coordination Polymers Employing
 5-(4-Pyridyl)tetrazolate as a Bridging Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6544
_journal_page_last               6546
_journal_paper_doi               10.1021/ic0257118
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C6 H5 Cd1.5 Cl N5 O'
_chemical_formula_weight         367.20
_chemical_name_systematic
; 
 ? 
;
_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
_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                   7.0056(3)
_cell_length_b                   12.6282(6)
_cell_length_c                   21.3318(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1887.18(15)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8735
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    3.667
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.598268
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.762
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0231
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                1402
_reflns_number_total             1480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0257118-2_s1_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C6 H5 Cd1.50 Cl N5 O'
_cod_database_code               4319022
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.90708(4) 0.27358(2) 0.011916(13) 0.02139(18) Uani 1 1 d . . .
Cd2 Cd -0.5000 0.5000 0.0000 0.02352(19) Uani 1 2 d S . .
Cl1 Cl -1.17071(13) 0.40149(7) -0.03028(4) 0.0265(3) Uani 1 1 d . . .
N6 N -0.9091(4) 0.2329(3) -0.14462(18) 0.0267(9) Uani 1 1 d . . .
N5 N -0.9296(4) 0.1892(3) -0.08826(14) 0.0260(7) Uani 1 1 d . . .
O1 O -0.6487(4) 0.3503(2) -0.03018(13) 0.0214(5) Uani 1 1 d . . .
C6 C -0.8916(6) 0.2627(3) -0.2789(2) 0.0302(10) Uani 1 1 d . . .
H6B H -0.8686 0.3205 -0.2529 0.036 Uiso 1 1 calc R . .
C5 C -0.9397(5) 0.1530(3) -0.18485(17) 0.0244(8) Uani 1 1 d . . .
C4 C -0.9336(5) 0.1659(3) -0.25262(18) 0.0246(8) Uani 1 1 d . . .
C3 C -0.9661(6) 0.0831(3) -0.29310(19) 0.0306(9) Uani 1 1 d . . .
H3A H -0.9944 0.0161 -0.2776 0.037 Uiso 1 1 calc R . .
N3 N -0.9703(5) 0.0871(2) -0.09432(15) 0.0267(7) Uani 1 1 d . . .
N2 N -0.9772(5) 0.0618(2) -0.15548(16) 0.0286(7) Uani 1 1 d . . .
C2 C -0.8830(6) 0.2751(3) -0.3428(2) 0.0301(10) Uani 1 1 d . . .
H2B H -0.8537 0.3415 -0.3590 0.036 Uiso 1 1 calc R . .
C1 C -0.9565(6) 0.1000(3) -0.35685(19) 0.0296(9) Uani 1 1 d . . .
H1A H -0.9793 0.0430 -0.3835 0.036 Uiso 1 1 calc R . .
N7 N -0.9157(4) 0.1946(3) -0.38260(15) 0.0262(7) Uani 1 1 d . . .
H3 H -0.663(6) 0.357(4) -0.063(2) 0.033(14) Uiso 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'
Cd Cd -0.8075 1.2024 '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'
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
O1 Cd1 N7 109.87(10) . 7_566 ?
O1 Cd1 O1 160.24(4) . 4_455 ?
N7 Cd1 O1 86.23(10) 7_566 4_455 ?
O1 Cd1 N5 83.57(10) . . ?
N7 Cd1 N5 162.79(12) 7_566 . ?
O1 Cd1 N5 78.64(10) 4_455 . ?
O1 Cd1 Cl1 99.52(7) . . ?
N7 Cd1 Cl1 102.22(9) 7_566 . ?
O1 Cd1 Cl1 87.67(6) 4_455 . ?
N5 Cd1 Cl1 85.47(8) . . ?
O1 Cd1 Cl1 85.39(7) . 4 ?
N7 Cd1 Cl1 90.96(9) 7_566 4 ?
O1 Cd1 Cl1 82.88(6) 4_455 4 ?
N5 Cd1 Cl1 79.15(8) . 4 ?
Cl1 Cd1 Cl1 163.255(19) . 4 ?
O1 Cd2 O1 180.00(15) . 5_465 ?
O1 Cd2 N3 83.72(11) . 4 ?
O1 Cd2 N3 96.28(11) 5_465 4 ?
O1 Cd2 N3 96.28(11) . 8_465 ?
O1 Cd2 N3 83.72(11) 5_465 8_465 ?
N3 Cd2 N3 180.00(15) 4 8_465 ?
O1 Cd2 Cl1 86.57(7) . 1_655 ?
O1 Cd2 Cl1 93.43(7) 5_465 1_655 ?
N3 Cd2 Cl1 84.92(8) 4 1_655 ?
N3 Cd2 Cl1 95.08(8) 8_465 1_655 ?
O1 Cd2 Cl1 93.43(7) . 5_365 ?
O1 Cd2 Cl1 86.57(7) 5_465 5_365 ?
N3 Cd2 Cl1 95.08(8) 4 5_365 ?
N3 Cd2 Cl1 84.92(8) 8_465 5_365 ?
Cl1 Cd2 Cl1 180.00(4) 1_655 5_365 ?
Cd1 Cl1 Cd2 143.74(4) . 1_455 ?
Cd1 Cl1 Cd1 83.18(2) . 4_455 ?
Cd2 Cl1 Cd1 79.88(2) 1_455 4_455 ?
N5 N6 C5 104.4(3) . . ?
N3 N5 N6 109.8(3) . . ?
N3 N5 Cd1 122.3(2) . . ?
N6 N5 Cd1 127.9(2) . . ?
Cd1 O1 Cd2 128.47(12) . . ?
Cd1 O1 Cd1 103.21(10) . 4 ?
Cd2 O1 Cd1 100.31(10) . 4 ?
C2 C6 C4 121.0(4) . . ?
N2 C5 N6 112.3(3) . . ?
N2 C5 C4 124.6(4) . . ?
N6 C5 C4 123.1(4) . . ?
C3 C4 C6 117.1(4) . . ?
C3 C4 C5 122.3(4) . . ?
C6 C4 C5 120.6(4) . . ?
C4 C3 C1 119.6(4) . . ?
N5 N3 N2 109.5(3) . . ?
N5 N3 Cd2 113.5(2) . 4_455 ?
N2 N3 Cd2 137.0(2) . 4_455 ?
C5 N2 N3 104.1(3) . . ?
N7 C2 C6 122.2(4) . . ?
N7 C1 C3 123.4(4) . . ?
C2 N7 C1 116.7(3) . . ?
C2 N7 Cd1 119.0(3) . 7_565 ?
C1 N7 Cd1 124.3(3) . 7_565 ?
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 O1 2.241(3) . ?
Cd1 N7 2.286(3) 7_566 ?
Cd1 O1 2.338(3) 4_455 ?
Cd1 N5 2.393(3) . ?
Cd1 Cl1 2.6135(9) . ?
Cd1 Cl1 2.7898(9) 4 ?
Cd2 O1 2.252(2) . ?
Cd2 O1 2.252(2) 5_465 ?
Cd2 N3 2.303(3) 4 ?
Cd2 N3 2.303(3) 8_465 ?
Cd2 Cl1 2.6993(9) 1_655 ?
Cd2 Cl1 2.6993(9) 5_365 ?
Cl1 Cd2 2.6993(9) 1_455 ?
Cl1 Cd1 2.7898(9) 4_455 ?
N6 N5 1.331(5) . ?
N6 C5 1.342(5) . ?
N5 N3 1.326(5) . ?
O1 Cd1 2.338(3) 4 ?
C6 C2 1.374(7) . ?
C6 C4 1.377(6) . ?
C5 N2 1.337(5) . ?
C5 C4 1.455(5) . ?
C4 C3 1.375(6) . ?
C3 C1 1.378(6) . ?
N3 N2 1.344(5) . ?
N3 Cd2 2.303(3) 4_455 ?
C2 N7 1.345(6) . ?
C1 N7 1.346(5) . ?
N7 Cd1 2.286(3) 7_565 ?
