#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316710.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_4316710
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         '2(C8 H8 Cd3 Cl2 N12), H2 O'
_chemical_formula_sum            'C16 H18 Cd6 Cl4 N24 O'
_chemical_formula_weight         1378.74
_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            2
_cell_length_a                   16.9117(5)
_cell_length_b                   8.3292(3)
_cell_length_c                   13.0995(4)
_cell_measurement_reflns_used    940
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.50
_cell_volume                     1845.21(10)
_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      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-dectector diffractometer'
_diffrn_measurement_method       'φ and ω-scan'
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9129
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_T_max  0.4208
_exptl_absorpt_correction_T_min  0.3718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.162
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1746
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0222
_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)+(0.0283P)²+1.5347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                1676
_reflns_number_total             1746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100610t_si_001_5.cif
_cod_data_source_block           4
_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 

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     -P2ac2n
_cod_database_code               4316710
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+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
Cd1 Cd 0.252970(10) 0.997834(19) 0.560881(16) 0.01797(11) Uani 1 1 d . . .
Cd2 Cd 0.061874(15) 1.2500 0.683033(19) 0.02032(12) Uani 1 2 d S . .
Cl1 Cl 0.34560(5) 0.7500 0.60296(8) 0.0261(2) Uani 1 2 d S . .
Cl2 Cl 0.15566(5) 1.2500 0.51956(7) 0.0209(2) Uani 1 2 d S . .
N1 N 0.29622(14) 0.9998(3) 0.22561(18) 0.0250(5) Uani 1 1 d . . .
N2 N 0.36844(13) 0.9467(3) 0.25964(17) 0.0290(5) Uani 1 1 d . . .
N3 N 0.29692(15) 1.0143(3) 0.39489(18) 0.0265(5) Uani 1 1 d . . .
N4 N 0.04099(19) 0.7500 0.4232(3) 0.0261(7) Uani 1 2 d S . .
N5 N 0.14940(12) 0.8320(3) 0.50345(17) 0.0248(5) Uani 1 1 d . . .
N6 N -0.14509(12) 1.1680(3) 0.88535(17) 0.0246(5) Uani 1 1 d . . .
N7 N -0.0336(2) 1.2500 0.8140(2) 0.0262(8) Uani 1 2 d S . .
C1 C 0.36585(17) 0.9586(4) 0.3600(2) 0.0329(7) Uani 1 1 d . . .
H1A H 0.4079 0.9309 0.4023 0.040 Uiso 1 1 calc R . .
C2 C 0.25649(17) 1.0378(5) 0.3087(2) 0.0305(8) Uani 1 1 d . . .
H2A H 0.2051 1.0773 0.3074 0.037 Uiso 1 1 calc R . .
C3 C 0.08427(16) 0.8753(4) 0.4551(2) 0.0285(6) Uani 1 1 d . . .
H3A H 0.0699 0.9818 0.4443 0.034 Uiso 1 1 calc R . .
C4 C -0.07761(16) 1.1252(4) 0.8419(2) 0.0284(6) Uani 1 1 d . . .
H4A H -0.0626 1.0190 0.8319 0.034 Uiso 1 1 calc R . .
O1W O 0.482(3) 0.7500 0.801(3) 0.126(14) Uani 0.25 2 d SPU A 1
H1WA H 0.4611 0.7785 0.8570 0.151 Uiso 0.125 1 d PR A 1
H1WB H 0.5210 0.8124 0.7881 0.151 Uiso 0.125 1 d PR A 1
O2W O 0.508(3) 0.7500 0.820(4) 0.16(2) Uani 0.25 2 d SPU B 2
H2WA H 0.5172 0.6539 0.8016 0.196 Uiso 0.125 1 d PR B 2
H2WB H 0.4915 0.8013 0.7679 0.196 Uiso 0.125 1 d PR B 2
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
_geom_angle_publ_flag
N3 Cd1 N1 175.52(7) . 2_575 ?
N3 Cd1 N6 90.59(8) . 6_657 ?
N1 Cd1 N6 88.80(8) 2_575 6_657 ?
N3 Cd1 N5 88.47(8) . . ?
N1 Cd1 N5 92.03(8) 2_575 . ?
N6 Cd1 N5 178.42(7) 6_657 . ?
N3 Cd1 Cl1 92.98(6) . . ?
N1 Cd1 Cl1 91.44(6) 2_575 . ?
N6 Cd1 Cl1 88.49(5) 6_657 . ?
N5 Cd1 Cl1 92.82(6) . . ?
N3 Cd1 Cl2 87.79(6) . . ?
N1 Cd1 Cl2 87.80(6) 2_575 . ?
N6 Cd1 Cl2 92.17(6) 6_657 . ?
N5 Cd1 Cl2 86.52(6) . . ?
Cl1 Cd1 Cl2 178.98(2) . . ?
N4 Cd2 N2 133.35(7) 5_576 8_666 ?
N4 Cd2 N2 133.35(7) 5_576 2_575 ?
N2 Cd2 N2 93.26(13) 8_666 2_575 ?
N4 Cd2 N7 85.39(13) 5_576 . ?
N2 Cd2 N7 91.96(8) 8_666 . ?
N2 Cd2 N7 91.96(8) 2_575 . ?
N4 Cd2 Cl2 87.86(9) 5_576 . ?
N2 Cd2 Cl2 92.67(6) 8_666 . ?
N2 Cd2 Cl2 92.67(6) 2_575 . ?
N7 Cd2 Cl2 173.25(9) . . ?
Cd1 Cl1 Cd1 102.37(3) 7_575 . ?
Cd2 Cl2 Cd1 101.54(2) . 7_585 ?
Cd2 Cl2 Cd1 101.54(2) . . ?
Cd1 Cl2 Cd1 100.96(3) 7_585 . ?
C2 N1 N2 105.2(2) . . ?
C2 N1 Cd1 125.83(19) . 2_574 ?
N2 N1 Cd1 128.72(17) . 2_574 ?
C1 N2 N1 105.7(2) . . ?
C1 N2 Cd2 121.03(18) . 2_574 ?
N1 N2 Cd2 123.69(17) . 2_574 ?
C2 N3 C1 102.1(2) . . ?
C2 N3 Cd1 129.97(19) . . ?
C1 N3 Cd1 125.76(19) . . ?
C3 N4 C3 102.2(3) 7_575 . ?
C3 N4 Cd2 128.36(16) 7_575 5_576 ?
C3 N4 Cd2 128.36(16) . 5_576 ?
C3 N5 N5 105.86(16) . 7_575 ?
C3 N5 Cd1 127.83(19) . . ?
N5 N5 Cd1 125.93(5) 7_575 . ?
C4 N6 N6 105.60(16) . 7_585 ?
C4 N6 Cd1 126.97(19) . 6_557 ?
N6 N6 Cd1 127.27(5) 7_585 6_557 ?
C4 N7 C4 102.9(3) . 7_585 ?
C4 N7 Cd2 125.71(17) . . ?
C4 N7 Cd2 125.71(17) 7_585 . ?
N2 C1 N3 113.3(2) . . ?
N2 C1 H1A 123.3 . . ?
N3 C1 H1A 123.3 . . ?
N1 C2 N3 113.7(3) . . ?
N1 C2 H2A 123.1 . . ?
N3 C2 H2A 123.1 . . ?
N5 C3 N4 113.1(3) . . ?
N5 C3 H3A 123.5 . . ?
N4 C3 H3A 123.5 . . ?
N6 C4 N7 113.0(3) . . ?
N6 C4 H4A 123.5 . . ?
N7 C4 H4A 123.5 . . ?
H1WA O1W H1WB 109.1 . . ?
H1WA O1W H2WA 118.0 . . ?
H1WB O1W H2WA 92.4 . . ?
H1WA O1W H2WB 120.6 . . ?
H1WB O1W H2WB 42.4 . . ?
H2WA O1W H2WB 114.2 . . ?
H1WA O2W H1WB 112.3 . . ?
H1WA O2W H2WA 122.0 . . ?
H1WB O2W H2WA 118.1 . . ?
H1WA O2W H2WB 90.8 . . ?
H1WB O2W H2WB 42.0 . . ?
H2WA O2W H2WB 107.9 . . ?
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 N3 2.302(2) . ?
Cd1 N1 2.313(2) 2_575 ?
Cd1 N6 2.340(2) 6_657 ?
Cd1 N5 2.354(2) . ?
Cd1 Cl1 2.6493(6) . ?
Cd1 Cl2 2.7227(6) . ?
Cd2 N4 2.228(3) 5_576 ?
Cd2 N2 2.254(2) 8_666 ?
Cd2 N2 2.254(2) 2_575 ?
Cd2 N7 2.357(3) . ?
Cd2 Cl2 2.6648(9) . ?
Cl1 Cd1 2.6493(6) 7_575 ?
Cl2 Cd1 2.7227(6) 7_585 ?
N1 C2 1.318(4) . ?
N1 N2 1.373(3) . ?
N1 Cd1 2.313(2) 2_574 ?
N2 C1 1.319(4) . ?
N2 Cd2 2.254(2) 2_574 ?
N3 C2 1.334(4) . ?
N3 C1 1.335(4) . ?
N4 C3 1.342(3) 7_575 ?
N4 C3 1.342(3) . ?
N4 Cd2 2.228(3) 5_576 ?
N5 C3 1.321(3) . ?
N5 N5 1.366(5) 7_575 ?
N6 C4 1.324(3) . ?
N6 N6 1.366(4) 7_585 ?
N6 Cd1 2.340(2) 6_557 ?
N7 C4 1.329(4) . ?
N7 C4 1.329(4) 7_585 ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O1W H2WA 0.9919 . ?
O1W H2WB 0.6282 . ?
O2W H1WA 0.9565 . ?
O2W H1WB 0.7018 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
