#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316708.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_4316708
loop_
_publ_author_name
'Gang Wei'
'Yu-Feng Shen'
'Yong-Ru Li'
'Xiao-Chun Huang'
_publ_contact_author_email       xchuang@stu.edu.cn
_publ_contact_author_fax         '86 754 2902589'
_publ_contact_author_phone       '86 754 2902917'
_publ_section_title
;
 Synthesis, Crystal Structure, and Photoluminescent Properties of Ternary
 Cd(II)/Triazolate/Chloride System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9191
_journal_page_last               9199
_journal_paper_doi               10.1021/ic100610t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C10 H12 Cd4 Cl3 N15 O'
_chemical_formula_sum            'C10 H12 Cd4 Cl3 N15 O'
_chemical_formula_weight         914.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 109.5470(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.8045(7)
_cell_length_b                   11.0726(3)
_cell_length_c                   10.8491(3)
_cell_measurement_reflns_used    6506
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.6
_cell_volume                     3034.39(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7895
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    3.059
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00103(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0272P)²+3.0735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                2640
_reflns_number_total             2811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100610t_si_001_3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -C2y
_cod_database_code               4316708
loop_
_publ_contact_author
;
      Huang, Xiao-Chun
      Department of Chemistry
      Shantou University
      Guangdong 515063
      P. R. China
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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 0.108569(9) 0.5000 1.09081(2) 0.01689(8) Uani 1 2 d S . .
Cd2 Cd 0.0000 0.24169(2) 1.0000 0.01890(8) Uani 1 2 d S . .
Cd3 Cd 0.144835(7) 0.181199(17) 0.618959(17) 0.02010(7) Uani 1 1 d . . .
Cl1 Cl 0.07816(3) 0.0000 0.56549(9) 0.0254(2) Uani 1 2 d S . .
Cl2 Cl 0.0000 0.5000 1.0000 0.0263(3) Uani 1 4 d S . .
Cl3 Cl 0.0000 0.0000 1.0000 0.0498(4) Uani 1 4 d S . .
Cl4 Cl 0.2055(3) 0.3718(9) 0.6653(8) 0.0402(9) Uani 0.50 1 d P A 1
O1W O 0.2048(9) 0.3491(19) 0.655(2) 0.045(5) Uani 0.50 1 d P A 2
H1WA H 0.1884 0.4151 0.6294 0.054 Uiso 0.50 1 d PR A 2
H1WB H 0.2218 0.3485 0.7367 0.054 Uiso 0.50 1 d PR A 2
N1 N 0.06468(9) 0.2587(2) 1.2031(2) 0.0250(5) Uani 1 1 d . . .
N2 N 0.10302(9) 0.3468(2) 1.2321(2) 0.0263(5) Uani 1 1 d . . .
N3 N 0.11584(9) 0.2351(2) 1.4099(2) 0.0277(5) Uani 1 1 d . . .
N4 N 0.06475(9) 0.2628(2) 0.9036(2) 0.0258(5) Uani 1 1 d . A .
N5 N 0.10329(9) 0.3505(2) 0.9370(2) 0.0278(5) Uani 1 1 d . A .
N6 N 0.11301(9) 0.2439(2) 0.7739(2) 0.0286(5) Uani 1 1 d . A .
N7 N 0.28340(8) 0.4379(2) 1.2947(2) 0.0242(5) Uani 1 1 d . . .
N8 N 0.20154(12) 0.5000 1.1857(3) 0.0288(7) Uani 1 2 d S . .
C1 C 0.07379(11) 0.1949(3) 1.3107(2) 0.0293(6) Uani 1 1 d . . .
H1 H 0.0534 0.1290 1.3175 0.035 Uiso 1 1 calc R . .
C2 C 0.13225(11) 0.3291(3) 1.3550(3) 0.0305(7) Uani 1 1 d . . .
H2 H 0.1613 0.3767 1.3993 0.037 Uiso 1 1 calc R . .
C3 C 0.07227(10) 0.2021(3) 0.8069(3) 0.0302(6) Uani 1 1 d . . .
H3 H 0.0515 0.1369 0.7657 0.036 Uiso 1 1 calc R A .
C4 C 0.13041(11) 0.3357(3) 0.8577(3) 0.0321(7) Uani 1 1 d . . .
H4 H 0.1590 0.3842 0.8594 0.039 Uiso 1 1 calc R A .
C5 C 0.23405(10) 0.4058(3) 1.2293(3) 0.0303(7) Uani 1 1 d . . .
H5 H 0.2230 0.3258 1.2150 0.036 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'
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'
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
_geom_angle_publ_flag
N5 Cd1 N5 90.99(12) . 6_565 ?
N5 Cd1 N2 173.10(8) . 6_565 ?
N5 Cd1 N2 87.23(8) 6_565 6_565 ?
N5 Cd1 N2 87.23(8) . . ?
N5 Cd1 N2 173.10(8) 6_565 . ?
N2 Cd1 N2 93.74(12) 6_565 . ?
N5 Cd1 N8 96.63(8) . . ?
N5 Cd1 N8 96.63(8) 6_565 . ?
N2 Cd1 N8 90.20(8) 6_565 . ?
N2 Cd1 N8 90.20(8) . . ?
N5 Cd1 Cl2 86.54(6) . . ?
N5 Cd1 Cl2 86.54(6) 6_565 . ?
N2 Cd1 Cl2 86.70(5) 6_565 . ?
N2 Cd1 Cl2 86.70(5) . . ?
N8 Cd1 Cl2 175.46(8) . . ?
N1 Cd2 N1 170.63(11) . 2_557 ?
N1 Cd2 N4 89.88(8) . 2_557 ?
N1 Cd2 N4 89.18(8) 2_557 2_557 ?
N1 Cd2 N4 89.18(8) . . ?
N1 Cd2 N4 89.88(8) 2_557 . ?
N4 Cd2 N4 168.45(11) 2_557 . ?
N1 Cd2 Cl3 94.69(6) . . ?
N1 Cd2 Cl3 94.69(6) 2_557 . ?
N4 Cd2 Cl3 95.77(6) 2_557 . ?
N4 Cd2 Cl3 95.77(6) . . ?
N1 Cd2 Cl2 85.31(6) . . ?
N1 Cd2 Cl2 85.31(6) 2_557 . ?
N4 Cd2 Cl2 84.23(6) 2_557 . ?
N4 Cd2 Cl2 84.23(6) . . ?
Cl3 Cd2 Cl2 180.0 . . ?
N3 Cd3 N6 126.43(9) 1_554 . ?
N3 Cd3 N7 122.61(9) 1_554 7_557 ?
N6 Cd3 N7 110.82(9) . 7_557 ?
N3 Cd3 O1W 86.8(6) 1_554 . ?
N6 Cd3 O1W 92.3(5) . . ?
N7 Cd3 O1W 87.3(6) 7_557 . ?
N3 Cd3 Cl4 87.8(2) 1_554 . ?
N6 Cd3 Cl4 88.52(19) . . ?
N7 Cd3 Cl4 90.2(2) 7_557 . ?
O1W Cd3 Cl4 4.1(7) . . ?
N3 Cd3 Cl1 90.00(6) 1_554 . ?
N6 Cd3 Cl1 90.05(6) . . ?
N7 Cd3 Cl1 93.90(6) 7_557 . ?
O1W Cd3 Cl1 176.8(5) . . ?
Cl4 Cd3 Cl1 175.9(2) . . ?
Cd3 Cl1 Cd3 99.97(3) . 6 ?
Cd1 Cl2 Cd1 180.000(4) 5_567 . ?
Cd1 Cl2 Cd2 90.0 5_567 . ?
Cd1 Cl2 Cd2 90.0 . . ?
Cd1 Cl2 Cd2 90.0 5_567 5_567 ?
Cd1 Cl2 Cd2 90.0 . 5_567 ?
Cd2 Cl2 Cd2 180.0 . 5_567 ?
Cd2 Cl3 Cd2 180.0 5_557 . ?
Cd3 Cl4 H1WA 101.5 . . ?
Cd3 Cl4 H1WB 91.7 . . ?
H1WA Cl4 H1WB 145.5 . . ?
Cd3 O1W H1WA 111.5 . . ?
Cd3 O1W H1WB 105.1 . . ?
H1WA O1W H1WB 112.7 . . ?
C1 N1 N2 106.0(2) . . ?
C1 N1 Cd2 131.24(18) . . ?
N2 N1 Cd2 122.77(16) . . ?
C2 N2 N1 105.8(2) . . ?
C2 N2 Cd1 129.01(19) . . ?
N1 N2 Cd1 125.08(15) . . ?
C2 N3 C1 102.2(2) . . ?
C2 N3 Cd3 127.35(18) . 1_556 ?
C1 N3 Cd3 129.87(18) . 1_556 ?
C3 N4 N5 105.6(2) . . ?
C3 N4 Cd2 130.19(18) . . ?
N5 N4 Cd2 124.20(16) . . ?
C4 N5 N4 105.8(2) . . ?
C4 N5 Cd1 130.39(19) . . ?
N4 N5 Cd1 123.55(16) . . ?
C4 N6 C3 102.2(2) . . ?
C4 N6 Cd3 127.77(18) . . ?
C3 N6 Cd3 130.05(18) . . ?
C5 N7 N7 105.57(16) . 6_565 ?
C5 N7 Cd3 128.68(19) . 7_557 ?
N7 N7 Cd3 125.67(6) 6_565 7_557 ?
C5 N8 C5 102.3(3) 6_565 . ?
C5 N8 Cd1 128.46(15) 6_565 . ?
C5 N8 Cd1 128.46(15) . . ?
N1 C1 N3 112.9(2) . . ?
N1 C1 H1 123.6 . . ?
N3 C1 H1 123.6 . . ?
N2 C2 N3 113.1(2) . . ?
N2 C2 H2 123.4 . . ?
N3 C2 H2 123.4 . . ?
N4 C3 N6 113.1(2) . . ?
N4 C3 H3 123.5 . . ?
N6 C3 H3 123.5 . . ?
N5 C4 N6 113.4(2) . . ?
N5 C4 H4 123.3 . . ?
N6 C4 H4 123.3 . . ?
N7 C5 N8 113.3(2) . . ?
N7 C5 H5 123.3 . . ?
N8 C5 H5 123.3 . . ?
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 N5 2.321(2) . ?
Cd1 N5 2.321(2) 6_565 ?
Cd1 N2 2.324(2) 6_565 ?
Cd1 N2 2.324(2) . ?
Cd1 N8 2.357(3) . ?
Cd1 Cl2 2.7425(2) . ?
Cd2 N1 2.311(2) . ?
Cd2 N1 2.311(2) 2_557 ?
Cd2 N4 2.318(2) 2_557 ?
Cd2 N4 2.318(2) . ?
Cd2 Cl3 2.6762(3) . ?
Cd2 Cl2 2.8601(3) . ?
Cd3 N3 2.219(2) 1_554 ?
Cd3 N6 2.235(2) . ?
Cd3 N7 2.261(2) 7_557 ?
Cd3 O1W 2.403(19) . ?
Cd3 Cl4 2.609(8) . ?
Cd3 Cl1 2.6196(6) . ?
Cl1 Cd3 2.6196(6) 6 ?
Cl2 Cd1 2.7424(2) 5_567 ?
Cl2 Cd2 2.8601(3) 5_567 ?
Cl3 Cd2 2.6762(3) 5_557 ?
Cl4 H1WA 0.6869 . ?
Cl4 H1WB 0.7945 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8501 . ?
N1 C1 1.316(3) . ?
N1 N2 1.375(3) . ?
N2 C2 1.316(3) . ?
N3 C2 1.344(4) . ?
N3 C1 1.348(3) . ?
N3 Cd3 2.219(2) 1_556 ?
N4 C3 1.317(3) . ?
N4 N5 1.375(3) . ?
N5 C4 1.309(3) . ?
N6 C4 1.339(4) . ?
N6 C3 1.340(3) . ?
N7 C5 1.323(3) . ?
N7 N7 1.376(4) 6_565 ?
N7 Cd3 2.261(2) 7_557 ?
N8 C5 1.340(3) 6_565 ?
N8 C5 1.340(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
