#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:23:34 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185231 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/52/7225262.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_7225262
loop_
_publ_author_name
'Wan, Jun'
'Cai, Song-Liang'
'Zhang, Kai'
'Li, Chao-Jie'
'Feng, Ying'
'Fan, Jun'
'Zheng, Sheng-Run'
'Zhang, Wei-Guang'
_publ_section_title
;
 Anion- and temperature-dependent assembly, crystal structures and
 luminescence properties of six new Cd(ii) coordination polymers based on
 2,3,5,6-tetrakis(2-pyridyl)pyrazine
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5164
_journal_paper_doi               10.1039/C6CE00853D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C12 H8 Cd N7 O3'
_chemical_formula_weight         410.65
_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
_audit_update_record
;
2016-04-26 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                107.774(2)
_cell_angle_beta                 95.235(2)
_cell_angle_gamma                104.2870(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3373(8)
_cell_length_b                   10.7022(14)
_cell_length_c                   11.3187(15)
_cell_measurement_reflns_used    1902
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      2.31
_cell_volume                     696.78(16)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3646
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.8568
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2485
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0264
_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)+(0.0317P)²+0.0285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                2257
_reflns_number_total             2485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00853d2.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
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225261--7225266.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7225262
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 0.31429(4) 0.68616(2) 0.30908(2) 0.03522(10) Uani 1 1 d U
O1 O 0.3011(5) 0.7376(3) 0.1170(3) 0.0638(8) Uani 1 1 d U
O2 O 0.2791(5) 0.8962(3) 0.2794(3) 0.0649(8) Uani 1 1 d U
O3 O 0.2732(6) 0.9282(3) 0.0996(3) 0.0880(11) Uani 1 1 d .
N1 N 0.2981(4) 0.7910(3) 0.5245(3) 0.0370(6) Uani 1 1 d .
N2 N 0.3696(4) 0.5419(3) 0.4291(2) 0.0328(6) Uani 1 1 d .
N3 N 0.3311(4) 0.4704(3) 0.1780(2) 0.0354(6) Uani 1 1 d .
N4 N 0.2858(5) 0.8572(3) 0.1637(3) 0.0519(8) Uani 1 1 d .
N5 N 0.7060(5) 0.7545(3) 0.3534(3) 0.0504(8) Uani 1 1 d .
N6 N 0.8163(4) 0.6825(3) 0.3199(3) 0.0392(7) Uani 1 1 d .
N7 N 0.9255(5) 0.6090(3) 0.2829(3) 0.0523(8) Uani 1 1 d .
C1 C 0.2138(6) 0.8963(4) 0.5626(4) 0.0471(9) Uani 1 1 d .
H1 H 0.2127 0.9510 0.5127 0.056 Uiso 1 1 calc R
C2 C 0.1289(6) 0.9280(4) 0.6717(4) 0.0522(10) Uani 1 1 d .
H2 H 0.0746 1.0035 0.6959 0.063 Uiso 1 1 calc R
C3 C 0.1258(6) 0.8457(4) 0.7442(4) 0.0505(10) Uani 1 1 d .
H3 H 0.0674 0.8642 0.8180 0.061 Uiso 1 1 calc R
C4 C 0.2098(6) 0.7354(4) 0.7069(3) 0.0420(8) Uani 1 1 d .
H4 H 0.2045 0.6769 0.7534 0.050 Uiso 1 1 calc R
C5 C 0.3019(5) 0.7136(3) 0.5989(3) 0.0341(7) Uani 1 1 d .
C6 C 0.4111(5) 0.6027(3) 0.5539(3) 0.0314(7) Uani 1 1 d .
C7 C 0.4517(5) 0.4397(3) 0.3711(3) 0.0319(7) Uani 1 1 d .
C8 C 0.3775(5) 0.3819(3) 0.2314(3) 0.0314(7) Uani 1 1 d .
C9 C 0.3487(6) 0.2464(3) 0.1621(3) 0.0392(8) Uani 1 1 d .
H9 H 0.3746 0.1861 0.2020 0.047 Uiso 1 1 calc R
C10 C 0.2812(6) 0.2011(4) 0.0332(3) 0.0469(9) Uani 1 1 d .
H10 H 0.2638 0.1104 -0.0152 0.056 Uiso 1 1 calc R
C11 C 0.2402(6) 0.2921(4) -0.0226(3) 0.0503(9) Uani 1 1 d .
H11 H 0.1969 0.2647 -0.1095 0.060 Uiso 1 1 calc R
C12 C 0.2644(6) 0.4240(4) 0.0526(3) 0.0432(8) Uani 1 1 d .
H12 H 0.2328 0.4846 0.0146 0.052 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'
Cd Cd -0.8075 1.2024 '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'
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
N7 Cd1 N5 173.88(10) 1_455 .
N7 Cd1 N3 92.18(10) 1_455 .
N5 Cd1 N3 87.52(10) . .
N7 Cd1 N1 84.60(11) 1_455 .
N5 Cd1 N1 91.46(10) . .
N3 Cd1 N1 137.04(9) . .
N7 Cd1 O1 92.80(11) 1_455 .
N5 Cd1 O1 93.25(11) . .
N3 Cd1 O1 83.84(9) . .
N1 Cd1 O1 139.03(9) . .
N7 Cd1 N2 93.44(10) 1_455 .
N5 Cd1 N2 80.76(10) . .
N3 Cd1 N2 68.18(9) . .
N1 Cd1 N2 69.28(9) . .
O1 Cd1 N2 151.52(9) . .
N7 Cd1 O2 88.49(11) 1_455 .
N5 Cd1 O2 95.97(11) . .
N3 Cd1 O2 136.14(10) . .
N1 Cd1 O2 86.70(10) . .
O1 Cd1 O2 52.34(10) . .
N2 Cd1 O2 155.57(10) . .
N4 O1 Cd1 96.6(2) . .
N4 O2 Cd1 95.2(2) . .
C1 N1 C5 117.7(3) . .
C1 N1 Cd1 122.1(2) . .
C5 N1 Cd1 116.3(2) . .
C6 N2 C7 122.6(3) . .
C6 N2 Cd1 115.23(19) . .
C7 N2 Cd1 115.1(2) . .
C12 N3 C8 117.6(3) . .
C12 N3 Cd1 122.6(2) . .
C8 N3 Cd1 119.1(2) . .
O3 N4 O2 122.6(4) . .
O3 N4 O1 121.6(4) . .
O2 N4 O1 115.8(3) . .
N6 N5 Cd1 125.0(3) . .
N5 N6 N7 178.3(3) . .
N6 N7 Cd1 123.1(3) . 1_655
N1 C1 C2 123.4(3) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 118.5(3) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C2 C3 C4 119.5(3) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 118.7(3) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 122.0(3) . .
N1 C5 C6 114.6(3) . .
C4 C5 C6 123.4(3) . .
N2 C6 C7 119.3(3) . 2_666
N2 C6 C5 113.8(3) . .
C7 C6 C5 126.9(3) 2_666 .
N2 C7 C6 118.1(3) . 2_666
N2 C7 C8 114.1(3) . .
C6 C7 C8 127.8(3) 2_666 .
N3 C8 C9 121.9(3) . .
N3 C8 C7 115.0(3) . .
C9 C8 C7 123.0(3) . .
C8 C9 C10 119.5(3) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 118.8(3) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C12 C11 C10 118.6(3) . .
C12 C11 H11 120.7 . .
C10 C11 H11 120.7 . .
N3 C12 C11 123.5(3) . .
N3 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N7 2.357(3) 1_455
Cd1 N5 2.367(3) .
Cd1 N3 2.367(3) .
Cd1 N1 2.376(3) .
Cd1 O1 2.399(3) .
Cd1 N2 2.411(2) .
Cd1 O2 2.431(3) .
O1 N4 1.259(4) .
O2 N4 1.255(4) .
O3 N4 1.211(4) .
N1 C1 1.335(4) .
N1 C5 1.352(4) .
N2 C6 1.332(4) .
N2 C7 1.342(4) .
N3 C12 1.341(4) .
N3 C8 1.343(4) .
N5 N6 1.167(4) .
N6 N7 1.181(4) .
N7 Cd1 2.357(3) 1_655
C1 C2 1.373(5) .
C1 H1 0.9300 .
C2 C3 1.373(5) .
C2 H2 0.9300 .
C3 C4 1.379(5) .
C3 H3 0.9300 .
C4 C5 1.383(5) .
C4 H4 0.9300 .
C5 C6 1.499(4) .
C6 C7 1.406(4) 2_666
C7 C6 1.406(4) 2_666
C7 C8 1.492(4) .
C8 C9 1.378(4) .
C9 C10 1.378(5) .
C9 H9 0.9300 .
C10 C11 1.373(5) .
C10 H10 0.9300 .
C11 C12 1.370(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
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
_geom_torsion_site_symmetry_4
N7 Cd1 O1 N4 86.8(2) 1_455 .
N5 Cd1 O1 N4 -94.2(2) . .
N3 Cd1 O1 N4 178.7(2) . .
N1 Cd1 O1 N4 1.8(3) . .
N2 Cd1 O1 N4 -170.73(19) . .
O2 Cd1 O1 N4 0.9(2) . .
N7 Cd1 O2 N4 -95.6(2) 1_455 .
N5 Cd1 O2 N4 88.6(2) . .
N3 Cd1 O2 N4 -4.0(3) . .
N1 Cd1 O2 N4 179.8(2) . .
O1 Cd1 O2 N4 -0.9(2) . .
N2 Cd1 O2 N4 169.4(2) . .
N7 Cd1 N1 C1 -68.6(3) 1_455 .
N5 Cd1 N1 C1 116.1(3) . .
N3 Cd1 N1 C1 -156.0(2) . .
O1 Cd1 N1 C1 19.4(3) . .
N2 Cd1 N1 C1 -164.4(3) . .
O2 Cd1 N1 C1 20.2(3) . .
N7 Cd1 N1 C5 88.6(2) 1_455 .
N5 Cd1 N1 C5 -86.7(2) . .
N3 Cd1 N1 C5 1.2(3) . .
O1 Cd1 N1 C5 176.6(2) . .
N2 Cd1 N1 C5 -7.2(2) . .
O2 Cd1 N1 C5 177.4(2) . .
N7 Cd1 N2 C6 -96.8(2) 1_455 .
N5 Cd1 N2 C6 81.2(2) . .
N3 Cd1 N2 C6 172.3(2) . .
N1 Cd1 N2 C6 -13.9(2) . .
O1 Cd1 N2 C6 160.9(2) . .
O2 Cd1 N2 C6 -2.8(4) . .
N7 Cd1 N2 C7 111.8(2) 1_455 .
N5 Cd1 N2 C7 -70.2(2) . .
N3 Cd1 N2 C7 20.8(2) . .
N1 Cd1 N2 C7 -165.3(2) . .
O1 Cd1 N2 C7 9.4(3) . .
O2 Cd1 N2 C7 -154.3(2) . .
N7 Cd1 N3 C12 72.1(3) 1_455 .
N5 Cd1 N3 C12 -114.0(3) . .
N1 Cd1 N3 C12 156.5(2) . .
O1 Cd1 N3 C12 -20.4(3) . .
N2 Cd1 N3 C12 165.0(3) . .
O2 Cd1 N3 C12 -17.9(3) . .
N7 Cd1 N3 C8 -97.7(2) 1_455 .
N5 Cd1 N3 C8 76.2(2) . .
N1 Cd1 N3 C8 -13.3(3) . .
O1 Cd1 N3 C8 169.8(2) . .
N2 Cd1 N3 C8 -4.8(2) . .
O2 Cd1 N3 C8 172.3(2) . .
Cd1 O2 N4 O3 179.7(3) . .
Cd1 O2 N4 O1 1.5(3) . .
Cd1 O1 N4 O3 -179.7(3) . .
Cd1 O1 N4 O2 -1.5(4) . .
N3 Cd1 N5 N6 -6.0(3) . .
N1 Cd1 N5 N6 131.0(3) . .
O1 Cd1 N5 N6 -89.7(3) . .
N2 Cd1 N5 N6 62.2(3) . .
O2 Cd1 N5 N6 -142.2(3) . .
C5 N1 C1 C2 -1.0(5) . .
Cd1 N1 C1 C2 155.9(3) . .
N1 C1 C2 C3 -1.4(6) . .
C1 C2 C3 C4 0.8(6) . .
C2 C3 C4 C5 2.1(6) . .
C1 N1 C5 C4 4.2(5) . .
Cd1 N1 C5 C4 -154.1(3) . .
C1 N1 C5 C6 -176.5(3) . .
Cd1 N1 C5 C6 25.3(4) . .
C3 C4 C5 N1 -4.7(5) . .
C3 C4 C5 C6 175.9(3) . .
C7 N2 C6 C7 0.8(5) . 2_666
Cd1 N2 C6 C7 -148.3(2) . 2_666
C7 N2 C6 C5 -179.6(3) . .
Cd1 N2 C6 C5 31.3(3) . .
N1 C5 C6 N2 -38.2(4) . .
C4 C5 C6 N2 141.2(3) . .
N1 C5 C6 C7 141.3(3) . 2_666
C4 C5 C6 C7 -39.3(5) . 2_666
C6 N2 C7 C6 -0.8(5) . 2_666
Cd1 N2 C7 C6 148.3(2) . 2_666
C6 N2 C7 C8 177.5(3) . .
Cd1 N2 C7 C8 -33.3(3) . .
C12 N3 C8 C9 -3.0(5) . .
Cd1 N3 C8 C9 167.4(2) . .
C12 N3 C8 C7 179.8(3) . .
Cd1 N3 C8 C7 -9.9(3) . .
N2 C7 C8 N3 28.9(4) . .
C6 C7 C8 N3 -152.9(3) 2_666 .
N2 C7 C8 C9 -148.3(3) . .
C6 C7 C8 C9 29.9(5) 2_666 .
N3 C8 C9 C10 3.4(5) . .
C7 C8 C9 C10 -179.5(3) . .
C8 C9 C10 C11 -1.3(5) . .
C9 C10 C11 C12 -1.1(5) . .
C8 N3 C12 C11 0.4(5) . .
Cd1 N3 C12 C11 -169.5(3) . .
C10 C11 C12 N3 1.6(6) . .
