#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:28:27 +0100 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/31/67/4316707.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_4316707
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         'C2 H2 Cd Cl N3'
_chemical_formula_sum            'C2 H2 Cd Cl N3'
_chemical_formula_weight         215.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.4544(3)
_cell_length_b                   11.4544(3)
_cell_length_c                   11.1530(6)
_cell_measurement_reflns_used    940
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.50
_cell_volume                     1267.26(8)
_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 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8036
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0126
_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/[\s^2^(Fo^2^)+(0.0185P)^2^+0.1950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0325
_refine_ls_wR_factor_ref         0.0327
_reflns_number_gt                826
_reflns_number_total             837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100610t_si_001_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_database_code               4316707
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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
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 0.614278(9) 0.228556(18) 0.7500 0.02737(8) Uani 1 2 d S . .
Cl1 Cl 0.44961(7) 0.22480(3) 0.9167 0.03237(14) Uani 1 2 d S . .
N2 N 1.0047(2) 0.50236(12) 0.9167 0.0457(7) Uani 1 2 d S . .
N1 N 0.79253(17) 0.3619(2) 0.86663(17) 0.0419(5) Uani 1 1 d . . .
C1 C 0.9203(2) 0.4070(3) 0.8403(2) 0.0492(6) Uani 1 1 d . . .
H1A H 0.9487 0.3761 0.7757 0.059 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.03164(10) 0.02552(11) 0.02291(11) 0.000 -0.00021(7) 0.01276(5)
Cl1 0.0355(3) 0.0359(2) 0.0255(3) -0.0031(3) 0.000 0.01777(16)
N2 0.0255(11) 0.0614(14) 0.0381(13) -0.0196(14) 0.000 0.0127(6)
N1 0.0301(9) 0.0554(12) 0.0324(10) -0.0164(9) 0.0000(7) 0.0156(8)
C1 0.0322(11) 0.0675(17) 0.0381(12) -0.0251(13) -0.0024(10) 0.0176(11)
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N1 125.95(6) 6_544 11_656 ?
N2 Cd1 N1 125.95(6) 6_544 . ?
N1 Cd1 N1 108.10(11) 11_656 . ?
N2 Cd1 Cl1 89.190(8) 6_544 . ?
N1 Cd1 Cl1 90.81(5) 11_656 . ?
N1 Cd1 Cl1 90.14(5) . . ?
N2 Cd1 Cl1 89.190(8) 6_544 2_654 ?
N1 Cd1 Cl1 90.14(5) 11_656 2_654 ?
N1 Cd1 Cl1 90.81(5) . 2_654 ?
Cl1 Cd1 Cl1 178.380(16) . 2_654 ?
Cd1 Cl1 Cd1 103.32(2) . 3_665 ?
C1 N2 C1 102.7(3) 12_556 . ?
C1 N2 Cd1 128.66(13) 12_556 5_665 ?
C1 N2 Cd1 128.66(13) . 5_665 ?
C1 N1 N1 106.03(13) . 12_556 ?
C1 N1 Cd1 126.08(16) . . ?
N1 N1 Cd1 126.97(6) 12_556 . ?
N1 C1 N2 112.6(2) . . ?
N1 C1 H1A 123.7 . . ?
N2 C1 H1A 123.7 . . ?
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 N2 2.220(2) 6_544 ?
Cd1 N1 2.2528(17) 11_656 ?
Cd1 N1 2.2528(18) . ?
Cd1 Cl1 2.6332(4) . ?
Cd1 Cl1 2.6332(4) 2_654 ?
Cl1 Cd1 2.6332(4) 3_665 ?
N2 C1 1.341(3) 12_556 ?
N2 C1 1.341(3) . ?
N2 Cd1 2.220(2) 5_665 ?
N1 C1 1.318(3) . ?
N1 N1 1.366(4) 12_556 ?
C1 H1A 0.9300 . ?
