#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/76/2227631.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_2227631
loop_
_publ_author_name
'Wang, Jian'
'Li, Zhu-Lai'
'Xu, Xiu-Zhi'
'Yan, Wen-Jin'
'Chi, Hui-Li'
_publ_section_title
;
 Poly[dichloridobis[μ-1-(4-pyridylmethyl)-1,2,4-triazole]cadmium(II)]
;
_journal_coeditor_code           HY2349
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1257
_journal_paper_doi               10.1107/S1600536810036251
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd Cl2 (C8 H8 N4)2]'
_chemical_formula_moiety         'C16 H16 Cd Cl2 N8'
_chemical_formula_sum            'C16 H16 Cd Cl2 N8'
_chemical_formula_weight         503.67
_chemical_name_systematic
;
Poly[dichloridobis[μ-1-(4-pyridylmethyl)-1,2,4-triazole]cadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 113.325(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5795(5)
_cell_length_b                   16.9491(10)
_cell_length_c                   8.2215(5)
_cell_measurement_reflns_used    2546
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.6977
_cell_volume                     969.86(11)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6994
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0160P)²+0.9435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                2079
_reflns_number_total             2214
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2349.cif
_cod_data_source_block           I
_cod_original_cell_volume        969.86(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227631
_cod_database_fobs_code          2227631
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.0000 0.5000 0.0000 0.02465(6) Uani d S 1 . .
Cl Cl1 0.18617(7) 0.53526(3) -0.19411(7) 0.03766(12) Uani d . 1 . .
N N2 0.4333(3) 0.60582(12) 0.5065(2) 0.0416(4) Uani d . 1 . .
C C2 0.4379(3) 0.56302(12) 0.2553(3) 0.0309(4) Uani d . 1 . .
H H2 0.4822 0.5515 0.1674 0.037 Uiso calc R 1 . .
C C3 0.7421(3) 0.62024(12) 0.4780(3) 0.0387(5) Uani d . 1 . .
H H3A 0.8033 0.5921 0.4116 0.046 Uiso calc R 1 . .
H H3B 0.8016 0.6027 0.6000 0.046 Uiso calc R 1 . .
C C4 0.7814(3) 0.70736(11) 0.4718(3) 0.0315(4) Uani d . 1 . .
C C5 0.6464(3) 0.76634(13) 0.4358(3) 0.0404(5) Uani d . 1 . .
H H5 0.5187 0.7540 0.4106 0.048 Uiso calc R 1 . .
C C6 0.7022(3) 0.84449(12) 0.4373(3) 0.0385(5) Uani d . 1 . .
H H6 0.6094 0.8836 0.4141 0.046 Uiso calc R 1 . .
C C7 1.0109(3) 0.80837(14) 0.5028(4) 0.0501(6) Uani d . 1 . .
H H7 1.1368 0.8221 0.5239 0.060 Uiso calc R 1 . .
C C8 0.9684(3) 0.72969(13) 0.5070(4) 0.0496(6) Uani d . 1 . .
H H8 1.0646 0.6919 0.5332 0.060 Uiso calc R 1 . .
N N3 0.2643(2) 0.54659(10) 0.2469(2) 0.0306(4) Uani d . 1 . .
C C1 0.2694(3) 0.57354(12) 0.4037(3) 0.0356(4) Uani d . 1 . .
H H1 0.1653 0.5695 0.4360 0.043 Uiso calc R 1 . .
N N1 0.5399(2) 0.59858(9) 0.4081(2) 0.0309(4) Uani d . 1 . .
N N4 0.8817(3) 0.86600(10) 0.4702(2) 0.0351(4) Uani d . 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Cd1 N3 3_565 . 180.0 ?
N3 Cd1 N4 3_565 2_645 85.82(6) ?
N3 Cd1 N4 . 2_645 94.18(6) ?
N3 Cd1 N4 3_565 4_475 94.18(6) ?
N3 Cd1 N4 . 4_475 85.82(6) ?
N4 Cd1 N4 2_645 4_475 180.00(10) ?
N3 Cd1 Cl1 3_565 . 91.79(4) ?
N3 Cd1 Cl1 . . 88.21(4) ?
N4 Cd1 Cl1 2_645 . 90.49(5) ?
N4 Cd1 Cl1 4_475 . 89.51(5) ?
N3 Cd1 Cl1 3_565 3_565 88.21(4) ?
N3 Cd1 Cl1 . 3_565 91.79(4) ?
N4 Cd1 Cl1 2_645 3_565 89.51(5) ?
N4 Cd1 Cl1 4_475 3_565 90.49(5) ?
Cl1 Cd1 Cl1 . 3_565 180.0 ?
C1 N2 N1 . . 102.33(17) ?
N3 C2 N1 . . 109.85(18) ?
N3 C2 H2 . . 125.1 ?
N1 C2 H2 . . 125.1 ?
N1 C3 C4 . . 115.10(17) ?
N1 C3 H3A . . 108.5 ?
C4 C3 H3A . . 108.5 ?
N1 C3 H3B . . 108.5 ?
C4 C3 H3B . . 108.5 ?
H3A C3 H3B . . 107.5 ?
C5 C4 C8 . . 117.34(19) ?
C5 C4 C3 . . 125.27(19) ?
C8 C4 C3 . . 117.38(19) ?
C4 C5 C6 . . 119.5(2) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
N4 C6 C5 . . 123.2(2) ?
N4 C6 H6 . . 118.4 ?
C5 C6 H6 . . 118.4 ?
N4 C7 C8 . . 123.7(2) ?
N4 C7 H7 . . 118.1 ?
C8 C7 H7 . . 118.1 ?
C7 C8 C4 . . 119.4(2) ?
C7 C8 H8 . . 120.3 ?
C4 C8 H8 . . 120.3 ?
C2 N3 C1 . . 103.13(16) ?
C2 N3 Cd1 . . 127.31(13) ?
C1 N3 Cd1 . . 128.94(14) ?
N2 C1 N3 . . 114.62(19) ?
N2 C1 H1 . . 122.7 ?
N3 C1 H1 . . 122.7 ?
C2 N1 N2 . . 110.07(17) ?
C2 N1 C3 . . 127.96(19) ?
N2 N1 C3 . . 121.64(18) ?
C6 N4 C7 . . 116.82(18) ?
C6 N4 Cd1 . 2_655 125.95(14) ?
C7 N4 Cd1 . 2_655 117.03(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N3 . 2.3531(16) y
Cd1 N4 2_645 2.4183(16) y
Cd1 Cl1 . 2.5842(5) y
N2 C1 . 1.313(3) ?
N2 N1 . 1.357(3) ?
C2 N3 . 1.320(2) ?
C2 N1 . 1.330(2) ?
C2 H2 . 0.9300 ?
C3 N1 . 1.454(2) ?
C3 C4 . 1.511(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.376(3) ?
C4 C8 . 1.383(3) ?
C5 C6 . 1.389(3) ?
C5 H5 . 0.9300 ?
C6 N4 . 1.329(3) ?
C6 H6 . 0.9300 ?
C7 N4 . 1.333(3) ?
C7 C8 . 1.375(3) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
N3 C1 . 1.353(3) ?
C1 H1 . 0.9300 ?
N4 Cd1 2_655 2.4183(16) ?
