#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:28:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180436 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/05/7210569.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_7210569
loop_
_publ_author_name
'Yang, Pan'
'Wu, Xiang Xia'
'Huo, Jian Zhong'
'Ding, Bin'
'Wang, Ying'
'Wang, XiuGuang'
_publ_section_title
;
 Hydrothermal synthesis and characterization of a series of luminescent
 Zn(ii) and Cd(ii) coordination polymers with the new versatile
 multidentate ligand 1,3-di-(1,2,4-triazol-4-yl)benzene
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              8097
_journal_paper_doi               10.1039/c3ce40946e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C20 H24 Cd F6 N12 O4 Si'
_chemical_formula_weight         751.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.6790(10)
_cell_angle_beta                 91.9870(10)
_cell_angle_gamma                104.3270(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5550(5)
_cell_length_b                   9.5468(6)
_cell_length_c                   10.3006(6)
_cell_measurement_reflns_used    2295
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.18
_cell_volume                     651.67(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3342
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.8828
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.524
_refine_diff_density_min         -2.073
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0365
_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)+(0.0169P)²+2.1104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                2112
_reflns_number_total             2268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40946e.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' 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_H-M      P-1
_cod_database_code               7210569
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cd1 Cd 0.0000 -0.5000 0.0000 0.03655(16) Uani 1 2 d S
Si1 Si 0.0000 0.0000 0.5000 0.0148(3) Uani 1 2 d S
F1 F 0.1913(3) -0.0430(2) 0.4393(2) 0.0310(5) Uani 1 1 d .
F2 F 0.1296(3) 0.1876(2) 0.6096(2) 0.0344(5) Uani 1 1 d .
F3 F 0.0334(3) -0.0608(3) 0.6275(3) 0.0468(7) Uani 1 1 d .
O1 O 0.1830(4) -0.6672(3) -0.1021(3) 0.0363(7) Uani 1 1 d .
H1A H 0.1692 -0.7088 -0.1921 0.054 Uiso 1 1 d R
H1B H 0.1696 -0.7418 -0.0763 0.054 Uiso 1 1 d R
O2 O 0.1262(4) 1.0333(3) 0.9139(3) 0.0411(7) Uani 1 1 d .
H2A H 0.1040 0.9842 0.8240 0.062 Uiso 1 1 d R
N1 N 0.4392(4) -0.0342(3) 0.2071(3) 0.0211(6) Uani 1 1 d .
N2 N 0.2598(4) -0.2779(4) 0.0971(3) 0.0308(7) Uani 1 1 d .
N3 N 0.4143(4) -0.2821(3) 0.1715(3) 0.0279(7) Uani 1 1 d .
N4 N 0.8007(4) 0.4721(3) 0.5799(3) 0.0271(7) Uani 1 1 d .
N5 N 0.9474(4) 0.5292(4) 0.7896(4) 0.0368(8) Uani 1 1 d .
N6 N 0.9498(5) 0.6716(4) 0.7825(5) 0.0580(13) Uani 1 1 d .
C1 C 0.2788(6) -0.1312(4) 0.1205(4) 0.0333(9) Uani 1 1 d .
H1 H 0.1917 -0.0960 0.0819 0.040 Uiso 1 1 calc R
C2 C 0.5174(5) -0.1344(4) 0.2362(4) 0.0237(7) Uani 1 1 d .
H2 H 0.6322 -0.1012 0.2960 0.028 Uiso 1 1 calc R
C3 C 0.5107(5) 0.1351(4) 0.2587(4) 0.0228(7) Uani 1 1 d .
C4 C 0.6155(5) 0.2204(4) 0.3930(4) 0.0203(7) Uani 1 1 d .
H4 H 0.6364 0.1680 0.4509 0.024 Uiso 1 1 calc R
C5 C 0.6897(5) 0.3839(4) 0.4419(4) 0.0244(8) Uani 1 1 d .
C6 C 0.6547(7) 0.4619(4) 0.3597(4) 0.0394(11) Uani 1 1 d .
H6 H 0.7037 0.5743 0.3945 0.047 Uiso 1 1 calc R
C7 C 0.5478(8) 0.3738(5) 0.2270(5) 0.0531(14) Uani 1 1 d .
H7 H 0.5229 0.4266 0.1705 0.064 Uiso 1 1 calc R
C8 C 0.4758(7) 0.2101(5) 0.1739(4) 0.0416(11) Uani 1 1 d .
H8 H 0.4039 0.1502 0.0814 0.050 Uiso 1 1 calc R
C9 C 0.8593(5) 0.4135(4) 0.6677(4) 0.0263(8) Uani 1 1 d .
H9 H 0.8392 0.3033 0.6439 0.032 Uiso 1 1 calc R
C10 C 0.8625(6) 0.6341(5) 0.6579(6) 0.0506(13) Uani 1 1 d .
H10 H 0.8435 0.7094 0.6245 0.061 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'
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'
Si Si 0.0817 0.0704 '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
O1 Cd1 O1 180.0 . 2_545
O1 Cd1 N5 91.58(11) . 1_444
O1 Cd1 N5 88.42(11) 2_545 1_444
O1 Cd1 N5 88.42(11) . 2_656
O1 Cd1 N5 91.58(11) 2_545 2_656
N5 Cd1 N5 180.000(1) 1_444 2_656
O1 Cd1 N2 91.19(10) . .
O1 Cd1 N2 88.81(10) 2_545 .
N5 Cd1 N2 94.10(11) 1_444 .
N5 Cd1 N2 85.90(11) 2_656 .
O1 Cd1 N2 88.81(10) . 2_545
O1 Cd1 N2 91.19(10) 2_545 2_545
N5 Cd1 N2 85.90(11) 1_444 2_545
N5 Cd1 N2 94.10(11) 2_656 2_545
N2 Cd1 N2 180.0 . 2_545
F3 Si1 F3 180.000(1) 2_556 .
F3 Si1 F1 90.54(12) 2_556 .
F3 Si1 F1 89.46(12) . .
F3 Si1 F1 89.46(12) 2_556 2_556
F3 Si1 F1 90.54(12) . 2_556
F1 Si1 F1 179.999(1) . 2_556
F3 Si1 F2 89.66(12) 2_556 .
F3 Si1 F2 90.34(12) . .
F1 Si1 F2 89.33(10) . .
F1 Si1 F2 90.67(10) 2_556 .
F3 Si1 F2 90.34(12) 2_556 2_556
F3 Si1 F2 89.66(12) . 2_556
F1 Si1 F2 90.67(10) . 2_556
F1 Si1 F2 89.33(10) 2_556 2_556
F2 Si1 F2 180.0 . 2_556
Cd1 O1 H1A 115.4 . .
Cd1 O1 H1B 113.4 . .
H1A O1 H1B 106.9 . .
H2A O2 H2B 106.8 . .
C1 N1 C2 104.1(3) . .
C1 N1 C3 128.4(3) . .
C2 N1 C3 127.4(3) . .
C1 N2 N3 107.7(3) . .
C1 N2 Cd1 130.3(2) . .
N3 N2 Cd1 120.5(2) . .
C2 N3 N2 105.8(3) . .
C9 N4 C10 103.9(3) . .
C9 N4 C5 127.5(3) . .
C10 N4 C5 128.5(4) . .
C9 N5 N6 107.4(4) . .
C9 N5 Cd1 124.7(3) . 1_666
N6 N5 Cd1 125.1(3) . 1_666
C10 N6 N5 106.5(3) . .
N2 C1 N1 111.0(3) . .
N2 C1 H1 124.5 . .
N1 C1 H1 124.5 . .
N3 C2 N1 111.3(3) . .
N3 C2 H2 124.3 . .
N1 C2 H2 124.3 . .
C4 C3 C8 121.4(3) . .
C4 C3 N1 118.5(3) . .
C8 C3 N1 120.1(3) . .
C3 C4 C5 118.8(3) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C4 C5 C6 120.9(4) . .
C4 C5 N4 118.9(3) . .
C6 C5 N4 120.3(3) . .
C7 C6 C5 118.9(3) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C6 C7 C8 121.5(4) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C7 C8 C3 118.6(4) . .
C7 C8 H8 120.7 . .
C3 C8 H8 120.7 . .
N5 C9 N4 110.7(3) . .
N5 C9 H9 124.6 . .
N4 C9 H9 124.6 . .
N6 C10 N4 111.5(4) . .
N6 C10 H10 124.2 . .
N4 C10 H10 124.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.326(2) .
Cd1 O1 2.326(2) 2_545
Cd1 N5 2.327(4) 1_444
Cd1 N5 2.327(4) 2_656
Cd1 N2 2.334(3) .
Cd1 N2 2.334(3) 2_545
Si1 F3 1.670(2) 2_556
Si1 F3 1.670(2) .
Si1 F1 1.673(2) .
Si1 F1 1.673(2) 2_556
Si1 F2 1.6948(19) .
Si1 F2 1.6948(19) 2_556
O1 H1A 0.8400 .
O1 H1B 0.8401 .
O2 H2A 0.8401 .
O2 H2B 0.8453 .
N1 C1 1.352(5) .
N1 C2 1.361(4) .
N1 C3 1.430(4) .
N2 C1 1.292(5) .
N2 N3 1.392(4) .
N3 C2 1.305(4) .
N4 C9 1.351(5) .
N4 C10 1.369(5) .
N4 C5 1.429(5) .
N5 C9 1.305(5) .
N5 N6 1.387(5) .
N5 Cd1 2.327(4) 1_666
N6 C10 1.290(7) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C4 1.380(5) .
C3 C8 1.387(5) .
C4 C5 1.386(5) .
C4 H4 0.9500 .
C5 C6 1.389(5) .
C6 C7 1.375(7) .
C6 H6 0.9500 .
C7 C8 1.382(6) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 H10 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1 Cd1 N2 C1 147.5(4) .
O1 Cd1 N2 C1 -32.5(4) 2_545
N5 Cd1 N2 C1 55.8(4) 1_444
N5 Cd1 N2 C1 -124.2(4) 2_656
N2 Cd1 N2 C1 44(13) 2_545
O1 Cd1 N2 N3 -48.1(3) .
O1 Cd1 N2 N3 131.9(3) 2_545
N5 Cd1 N2 N3 -139.8(3) 1_444
N5 Cd1 N2 N3 40.2(3) 2_656
N2 Cd1 N2 N3 -151(13) 2_545
C1 N2 N3 C2 0.3(4) .
Cd1 N2 N3 C2 -167.3(2) .
C9 N5 N6 C10 0.4(5) .
Cd1 N5 N6 C10 -161.1(3) 1_666
N3 N2 C1 N1 0.1(5) .
Cd1 N2 C1 N1 166.0(3) .
C2 N1 C1 N2 -0.4(4) .
C3 N1 C1 N2 -179.7(3) .
N2 N3 C2 N1 -0.5(4) .
C1 N1 C2 N3 0.6(4) .
C3 N1 C2 N3 179.9(3) .
C1 N1 C3 C4 147.3(4) .
C2 N1 C3 C4 -31.9(5) .
C1 N1 C3 C8 -33.3(6) .
C2 N1 C3 C8 147.6(4) .
C8 C3 C4 C5 -1.3(5) .
N1 C3 C4 C5 178.2(3) .
C3 C4 C5 C6 2.1(5) .
C3 C4 C5 N4 -179.0(3) .
C9 N4 C5 C4 6.7(5) .
C10 N4 C5 C4 -168.7(4) .
C9 N4 C5 C6 -174.4(4) .
C10 N4 C5 C6 10.2(6) .
C4 C5 C6 C7 -1.3(6) .
N4 C5 C6 C7 179.8(4) .
C5 C6 C7 C8 -0.3(7) .
C6 C7 C8 C3 1.1(7) .
C4 C3 C8 C7 -0.3(6) .
N1 C3 C8 C7 -179.7(4) .
N6 N5 C9 N4 -0.7(4) .
Cd1 N5 C9 N4 160.9(2) 1_666
C10 N4 C9 N5 0.7(4) .
C5 N4 C9 N5 -175.6(3) .
N5 N6 C10 N4 0.0(6) .
C9 N4 C10 N6 -0.4(5) .
C5 N4 C10 N6 175.8(4) .
