#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:22:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180036 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/30/7033013.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_7033013
loop_
_publ_author_name
'Du, Li-Yun'
'Wang, Hui'
'Liu, Ge'
'Xie, Dong'
'Guo, Fu-Sheng'
'Hou, Lei'
'Wang, Yao-Yu'
_publ_section_title
;
 Structural diversity of five new bitriazole-based complexes:
 luminescence, sorption, and magnetic properties.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1110
_journal_page_last               1119
_journal_paper_doi               10.1039/c4dt03129f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C8 H4 Cd N8'
_chemical_formula_weight         324.59
_chemical_name_systematic
; 
 ? 
;
_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                 106.089(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9480(14)
_cell_length_b                   10.1981(14)
_cell_length_c                   12.8656(18)
_cell_measurement_reflns_used    2936
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      3.29
_cell_volume                     1254.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6502
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  0.8597
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0384
_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)+(0.0578P)²+6.2243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2139
_reflns_number_total             2424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03129f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7033012--7033016.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7033013
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_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
Cd1 Cd 0.20267(4) 0.17157(3) 0.21739(3) 0.01505(16) Uani 1 1 d .
N7 N 0.4008(5) 0.1712(4) 0.7698(4) 0.0232(10) Uani 1 1 d .
N2 N -0.0500(5) 0.5031(4) 0.3134(3) 0.0215(10) Uani 1 1 d .
N8 N 0.6116(5) -0.0149(5) 0.7850(4) 0.0281(11) Uani 1 1 d .
N1 N 0.0203(5) 0.4408(5) 0.4080(3) 0.0210(10) Uani 1 1 d .
C1 C -0.0177(6) 0.4361(5) 0.2358(4) 0.0218(12) Uani 1 1 d .
H1 H -0.0514 0.4565 0.1627 0.026 Uiso 1 1 calc R
C5 C 0.4185(6) 0.1105(5) 0.6826(4) 0.0208(11) Uani 1 1 d .
C6 C 0.4872(7) 0.1375(6) 0.8642(5) 0.0317(14) Uani 1 1 d .
H6 H 0.4766 0.1764 0.9269 0.038 Uiso 1 1 calc R
C8 C 0.5236(7) 0.0183(6) 0.6911(5) 0.0297(14) Uani 1 1 d .
H8 H 0.5325 -0.0218 0.6284 0.036 Uiso 1 1 calc R
C7 C 0.5946(7) 0.0448(7) 0.8730(5) 0.0331(15) Uani 1 1 d .
H7 H 0.6543 0.0248 0.9407 0.040 Uiso 1 1 calc R
N4 N 0.2441(5) 0.1583(4) 0.4054(3) 0.0182(9) Uani 1 1 d .
N3 N 0.0709(5) 0.3336(4) 0.2744(4) 0.0217(10) Uani 1 1 d .
N6 N 0.2343(5) 0.2493(4) 0.5612(3) 0.0170(9) Uani 1 1 d .
N5 N 0.3359(5) 0.0922(4) 0.4857(4) 0.0209(10) Uani 1 1 d .
C2 C 0.0904(6) 0.3418(5) 0.3821(4) 0.0178(10) Uani 1 1 d .
C3 C 0.1849(5) 0.2520(5) 0.4512(4) 0.0166(10) Uani 1 1 d .
C4 C 0.3280(6) 0.1488(5) 0.5770(4) 0.0195(11) Uani 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'
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
N2 Cd1 N6 111.58(15) 2_545 4_565
N2 Cd1 N4 93.12(16) 2_545 .
N6 Cd1 N4 155.25(16) 4_565 .
N2 Cd1 N3 100.57(18) 2_545 .
N6 Cd1 N3 104.66(16) 4_565 .
N4 Cd1 N3 70.85(15) . .
N2 Cd1 N8 88.54(18) 2_545 3_656
N6 Cd1 N8 86.01(16) 4_565 3_656
N4 Cd1 N8 93.32(15) . 3_656
N3 Cd1 N8 161.97(17) . 3_656
N2 Cd1 N7 169.95(17) 2_545 4_565
N6 Cd1 N7 73.52(15) 4_565 4_565
N4 Cd1 N7 81.83(15) . 4_565
N3 Cd1 N7 86.03(17) . 4_565
N8 Cd1 N7 83.12(17) 3_656 4_565
C6 N7 C5 116.6(5) . .
C6 N7 Cd1 132.9(4) . 4_566
C5 N7 Cd1 110.5(4) . 4_566
C1 N2 N1 105.0(4) . .
C1 N2 Cd1 123.7(3) . 2
N1 N2 Cd1 131.1(3) . 2
C8 N8 C7 116.7(5) . .
C8 N8 Cd1 117.7(4) . 3_656
C7 N8 Cd1 125.5(4) . 3_656
C2 N1 N2 107.6(4) . .
N2 C1 N3 112.8(5) . .
N2 C1 H1 123.6 . .
N3 C1 H1 123.6 . .
N7 C5 C8 121.3(5) . .
N7 C5 C4 117.9(5) . .
C8 C5 C4 120.7(5) . .
N7 C6 C7 122.2(5) . .
N7 C6 H6 118.9 . .
C7 C6 H6 118.9 . .
N8 C8 C5 122.5(5) . .
N8 C8 H8 118.7 . .
C5 C8 H8 118.7 . .
N8 C7 C6 120.6(5) . .
N8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C3 N4 N5 107.8(4) . .
C3 N4 Cd1 116.0(3) . .
N5 N4 Cd1 134.9(3) . .
C2 N3 C1 102.7(4) . .
C2 N3 Cd1 115.5(3) . .
C1 N3 Cd1 141.5(4) . .
C4 N6 C3 101.9(4) . .
C4 N6 Cd1 113.1(3) . 4_566
C3 N6 Cd1 144.5(4) . 4_566
C4 N5 N4 105.4(4) . .
N1 C2 N3 111.8(4) . .
N1 C2 C3 129.3(5) . .
N3 C2 C3 118.8(5) . .
N4 C3 N6 111.4(4) . .
N4 C3 C2 118.4(4) . .
N6 C3 C2 130.0(5) . .
N5 C4 N6 113.5(4) . .
N5 C4 C5 122.3(5) . .
N6 C4 C5 124.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.254(4) 2_545
Cd1 N6 2.267(4) 4_565
Cd1 N4 2.342(4) .
Cd1 N3 2.349(4) .
Cd1 N8 2.449(5) 3_656
Cd1 N7 2.485(5) 4_565
N7 C6 1.325(8) .
N7 C5 1.334(7) .
N7 Cd1 2.485(5) 4_566
N2 C1 1.320(7) .
N2 N1 1.380(6) .
N2 Cd1 2.254(4) 2
N8 C8 1.325(7) .
N8 C7 1.336(8) .
N8 Cd1 2.449(5) 3_656
N1 C2 1.322(7) .
C1 N3 1.369(6) .
C1 H1 0.9300 .
C5 C8 1.388(8) .
C5 C4 1.460(7) .
C6 C7 1.408(9) .
C6 H6 0.9300 .
C8 H8 0.9300 .
C7 H7 0.9300 .
N4 C3 1.342(7) .
N4 N5 1.354(6) .
N3 C2 1.348(7) .
N6 C4 1.362(7) .
N6 C3 1.364(6) .
N6 Cd1 2.267(4) 4_566
N5 C4 1.331(7) .
C2 C3 1.431(7) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.217 0.750 0.084 196 85 ' '
2 0.776 0.250 0.172 188 77 ' '
