#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/96/7209698.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_7209698
loop_
_publ_author_name
'Ding, Bin'
'Yang, Pan'
'Liu, Yuan Yuan'
'Wang, Ying'
'Du, Gui Xiang'
_publ_section_title
;
 Hydrothermal syntheses and characterization of a series of luminescent
 Cd(ii) frameworks with pyridine-based and benzene-based bis-triazole
 ligands
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2490
_journal_paper_doi               10.1039/c3ce26998a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C10.8 H8.4 B Cd0.6 F5.2 N8.4 O3.6 P0.2'
_chemical_formula_weight         496.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            15
_cell_length_a                   20.0843(5)
_cell_length_b                   20.0843(5)
_cell_length_c                   20.2408(7)
_cell_measurement_temperature    293(2)
_cell_volume                     7070.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4918
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.8528
_exptl_absorpt_correction_T_min  0.8528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3666
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0814
_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)+(0.0657P)²+306.8618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2076
_reflns_number_gt                2052
_reflns_number_total             2756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26998a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7070.8(3)
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum
'C10.80 H8.40 B Cd0.60 F5.20 N8.40 O3.60 P0.20'
_cod_database_code               7209698
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.0000 0.0000 0.0000 0.0069(4) Uani 1 6 d S
Cd2 Cd 0.0000 0.0000 0.20472(5) 0.0060(3) Uani 1 3 d S
N3 N 0.1221(7) 0.2255(6) 0.1081(5) 0.035(3) Uani 1 1 d .
N2 N 0.0566(5) 0.1118(5) 0.0668(4) 0.0181(19) Uani 1 1 d .
N4 N 0.1889(7) 0.3458(6) 0.0582(5) 0.043(3) Uani 1 1 d .
C1 C 0.1013(7) 0.1822(7) 0.0522(5) 0.030(3) Uani 1 1 d .
H1 H 0.1172 0.2011 0.0097 0.03(3) Uiso 1 1 calc R
N1 N 0.0487(5) 0.1077(5) 0.1349(4) 0.019(2) Uani 1 1 d .
C3 C 0.1773(9) 0.3076(8) 0.1149(6) 0.044(4) Uani 1 1 d .
C4 C 0.2113(10) 0.3384(9) 0.1741(6) 0.049(4) Uani 1 1 d .
H4 H 0.2010 0.3077 0.2114 0.05(4) Uiso 1 1 calc R
C7 C 0.2397(8) 0.4209(7) 0.0627(6) 0.034(3) Uani 1 1 d .
C2 C 0.0887(7) 0.1772(6) 0.1586(5) 0.023(2) Uani 1 1 d .
H2 H 0.0931 0.1908 0.2030 0.02(3) Uiso 1 1 calc R
C6 C 0.2780(9) 0.4592(9) 0.1180(7) 0.046(4) Uani 1 1 d .
H6 H 0.3138 0.5115 0.1168 0.09(7) Uiso 1 1 calc R
C5 C 0.2617(10) 0.4173(9) 0.1768(7) 0.051(4) Uani 1 1 d .
H5 H 0.2840 0.4415 0.2165 0.05(4) Uiso 1 1 calc R
N5 N 0.2503(8) 0.4609(6) 0.0022(5) 0.042(3) Uani 1 1 d .
C9 C 0.2770(8) 0.5364(7) -0.0075(6) 0.038(3) Uani 1 1 d .
H9 H 0.2908 0.5722 0.0263 0.05(4) Uiso 1 1 calc R
C8 C 0.2355(11) 0.4302(9) -0.0605(6) 0.062(5) Uani 1 1 d .
H8 H 0.2147 0.3783 -0.0702 0.06(5) Uiso 1 1 calc R
N7 N 0.2812(5) 0.5532(5) -0.0699(4) 0.022(2) Uani 1 1 d .
N6 N 0.2552(8) 0.4848(7) -0.1047(5) 0.048(3) Uani 1 1 d .
F2 F 0.4206(13) 0.3363(12) -0.0021(11) 0.159(9) Uani 0.83 1 d PD
F4 F 0.3148(16) 0.2776(14) 0.0610(18) 0.237(19) Uani 0.83 1 d PD
F1 F 0.3537(18) 0.378(2) -0.0022(17) 0.259(18) Uani 0.83 1 d PD
F3 F 0.4050(19) 0.380(2) 0.0823(15) 0.35(3) Uani 0.83 1 d PD
B1 B 0.3648(15) 0.3310(15) 0.0328(14) 0.30(7) Uani 0.83 1 d PD
P1 P 0.3333 0.6667 0.1667 0.0261(16) Uani 1 6 d S
F5 F 0.2576(4) 0.6149(5) 0.1183(3) 0.041(2) Uani 1 1 d .
O3 O 0.7639(6) 0.8832(8) 0.9026(4) 0.074(4) Uani 1 1 d .
O1 O 0.5561(14) 0.4501(15) 0.0209(6) 0.164(11) Uani 1 1 d .
O2 O 0.6153(11) 0.6768(13) 0.7800(12) 0.152(8) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 N2 180.0(6) . 10
N2 Cd1 N2 89.3(3) . 12
N2 Cd1 N2 90.7(3) 10 12
N2 Cd1 N2 90.7(3) . 2
N2 Cd1 N2 89.3(3) 10 2
N2 Cd1 N2 89.3(3) 12 2
N2 Cd1 N2 90.7(3) . 3
N2 Cd1 N2 89.3(3) 10 3
N2 Cd1 N2 180.0(5) 12 3
N2 Cd1 N2 90.7(3) 2 3
N2 Cd1 N2 89.3(3) . 11
N2 Cd1 N2 90.7(3) 10 11
N2 Cd1 N2 90.7(3) 12 11
N2 Cd1 N2 180.0(5) 2 11
N2 Cd1 N2 89.3(3) 3 11
N7 Cd2 N7 95.8(3) 4_445 5
N7 Cd2 N7 95.8(3) 4_445 6_455
N7 Cd2 N7 95.8(3) 5 6_455
N7 Cd2 N1 87.9(3) 4_445 2
N7 Cd2 N1 174.0(3) 5 2
N7 Cd2 N1 88.4(3) 6_455 2
N7 Cd2 N1 88.4(3) 4_445 3
N7 Cd2 N1 87.9(3) 5 3
N7 Cd2 N1 174.0(3) 6_455 3
N1 Cd2 N1 87.5(3) 2 3
N7 Cd2 N1 174.0(3) 4_445 .
N7 Cd2 N1 88.4(3) 5 .
N7 Cd2 N1 87.9(3) 6_455 .
N1 Cd2 N1 87.5(3) 2 .
N1 Cd2 N1 87.5(3) 3 .
C2 N3 C1 106.9(10) . .
C2 N3 C3 124.7(10) . .
C1 N3 C3 128.1(10) . .
C1 N2 N1 107.1(9) . .
C1 N2 Cd1 131.1(7) . .
N1 N2 Cd1 121.6(6) . .
C3 N4 C7 113.9(12) . .
N2 C1 N3 109.7(10) . .
N2 C1 H1 125.1 . .
N3 C1 H1 125.1 . .
C2 N1 N2 108.1(8) . .
C2 N1 Cd2 120.9(6) . .
N2 N1 Cd2 129.6(6) . .
N4 C3 C4 126.2(14) . .
N4 C3 N3 112.5(12) . .
C4 C3 N3 121.3(12) . .
C3 C4 C5 117.7(13) . .
C3 C4 H4 121.2 . .
C5 C4 H4 121.2 . .
N4 C7 C6 126.4(13) . .
N4 C7 N5 113.2(11) . .
C6 C7 N5 120.5(12) . .
N1 C2 N3 108.2(9) . .
N1 C2 H2 125.9 . .
N3 C2 H2 125.9 . .
C7 C6 C5 117.7(14) . .
C7 C6 H6 121.2 . .
C5 C6 H6 121.2 . .
C4 C5 C6 118.0(14) . .
C4 C5 H5 121.0 . .
C6 C5 H5 121.0 . .
C9 N5 C8 104.2(11) . .
C9 N5 C7 128.8(11) . .
C8 N5 C7 127.1(12) . .
N7 C9 N5 111.8(11) . .
N7 C9 H9 124.1 . .
N5 C9 H9 124.1 . .
N6 C8 N5 110.2(13) . .
N6 C8 H8 124.9 . .
N5 C8 H8 124.9 . .
C9 N7 N6 107.0(9) . .
C9 N7 Cd2 134.1(8) . 7_554
N6 N7 Cd2 118.4(6) . 7_554
C8 N6 N7 106.7(10) . .
F4 B1 F2 130(2) . .
F4 B1 F1 123(2) . .
F2 B1 F1 95.8(17) . .
F4 B1 F3 103(2) . .
F2 B1 F3 99.7(19) . .
F1 B1 F3 97.6(18) . .
F5 P1 F5 179.997(2) 15 3_565
F5 P1 F5 91.1(3) 15 .
F5 P1 F5 88.9(3) 3_565 .
F5 P1 F5 88.9(3) 15 13_565
F5 P1 F5 91.1(3) 3_565 13_565
F5 P1 F5 179.997(1) . 13_565
F5 P1 F5 91.1(3) 15 2_665
F5 P1 F5 88.9(3) 3_565 2_665
F5 P1 F5 88.9(3) . 2_665
F5 P1 F5 91.1(3) 13_565 2_665
F5 P1 F5 88.9(3) 15 14_455
F5 P1 F5 91.1(3) 3_565 14_455
F5 P1 F5 91.1(3) . 14_455
F5 P1 F5 88.9(3) 13_565 14_455
F5 P1 F5 180.0(4) 2_665 14_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.369(8) .
Cd1 N2 2.369(8) 10
Cd1 N2 2.369(8) 12
Cd1 N2 2.369(8) 2
Cd1 N2 2.369(8) 3
Cd1 N2 2.369(8) 11
Cd2 N7 2.306(9) 4_445
Cd2 N7 2.306(9) 5
Cd2 N7 2.306(9) 6_455
Cd2 N1 2.349(8) 2
Cd2 N1 2.349(8) 3
Cd2 N1 2.349(8) .
N3 C2 1.337(14) .
N3 C1 1.359(14) .
N3 C3 1.462(17) .
N2 C1 1.274(14) .
N2 N1 1.385(11) .
N4 C3 1.334(16) .
N4 C7 1.336(16) .
C1 H1 0.9300 .
N1 C2 1.305(14) .
C3 C4 1.365(19) .
C4 C5 1.39(2) .
C4 H4 0.9300 .
C7 C6 1.358(18) .
C7 N5 1.422(16) .
C2 H2 0.9300 .
C6 C5 1.399(19) .
C6 H6 0.9300 .
C5 H5 0.9300 .
N5 C9 1.346(16) .
N5 C8 1.378(16) .
C9 N7 1.298(14) .
C9 H9 0.9300 .
C8 N6 1.314(17) .
C8 H8 0.9300 .
N7 N6 1.392(13) .
N7 Cd2 2.306(9) 7_554
F2 B1 1.284(19) .
F4 B1 1.185(18) .
F1 B1 1.29(2) .
F3 B1 1.35(2) .
P1 F5 1.665(7) 15
P1 F5 1.665(7) 3_565
P1 F5 1.665(7) .
P1 F5 1.665(7) 13_565
P1 F5 1.665(7) 2_665
P1 F5 1.665(7) 14_455
