#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:48:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180519 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/88/7218869.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_7218869
loop_
_publ_author_name
'Nawrot, Iwona'
'Machura, Barbara'
'Kruszynski, Rafał'
_publ_section_title
;
 Coordination assemblies of CdIIwith
 2,2′:6′,2′′-terpyridine (terpy),
 2,3,5,6-tetra-(2-pyridyl)pyrazine (tppz) and pseudohalide ions --
 structural diversification and luminescence properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              830
_journal_paper_doi               10.1039/C4CE02140A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C13 H12 Cd N7 O4'
_chemical_formula_sum            'C13 H12 Cd N7 O4'
_chemical_formula_weight         442.70
_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
_audit_update_record
;
2014-10-09 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.191(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4767(3)
_cell_length_b                   12.5129(4)
_cell_length_c                   14.3126(5)
_cell_measurement_reflns_used    7337
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      29.1120
_cell_measurement_theta_min      3.9460
_cell_volume                     1629.89(10)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_molecular_graphics
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14956
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76648
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrysAlis RED, (2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.1924
_exptl_crystal_size_mid          0.0869
_exptl_crystal_size_min          0.05331
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0280
_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)+(0.0333P)²+2.1168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                2516
_reflns_number_total             2881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02140a2.cif
_cod_data_source_block           cd68a
_cod_depositor_comments
'Adding full bibliography for 7218862--7218870.cif.'
_cod_original_cell_volume        1629.89(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7218869
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
C1 C 0.2189(4) 0.7036(3) 0.1787(3) 0.0372(8) Uani 1 1 d .
H1 H 0.1305 0.6867 0.1914 0.045 Uiso 1 1 calc R
C2 C 0.2882(4) 0.7969(3) 0.2163(3) 0.0392(9) Uani 1 1 d .
H2 H 0.2458 0.8433 0.2515 0.047 Uiso 1 1 calc R
C3 C 0.4216(4) 0.8201(3) 0.2008(2) 0.0350(8) Uani 1 1 d .
H3 H 0.4731 0.8812 0.2276 0.042 Uiso 1 1 calc R
C4 C 0.4778(4) 0.7512(3) 0.1450(2) 0.0305(7) Uani 1 1 d .
H4 H 0.5682 0.7650 0.1338 0.037 Uiso 1 1 calc R
C5 C 0.3986(3) 0.6618(2) 0.1058(2) 0.0246(7) Uani 1 1 d .
C6 C 0.4522(3) 0.5815(2) 0.0462(2) 0.0228(6) Uani 1 1 d .
C7 C 0.4656(3) 0.3984(2) 0.0198(2) 0.0234(7) Uani 1 1 d .
C8 C 0.4282(3) 0.2924(2) 0.0544(2) 0.0244(7) Uani 1 1 d .
C9 C 0.5217(4) 0.2062(3) 0.0670(2) 0.0313(7) Uani 1 1 d .
H9 H 0.6079 0.2104 0.0482 0.038 Uiso 1 1 calc R
C10 C 0.4867(4) 0.1133(3) 0.1079(3) 0.0389(9) Uani 1 1 d .
H10 H 0.5482 0.0541 0.1163 0.047 Uiso 1 1 calc R
C11 C 0.3599(4) 0.1104(3) 0.1359(3) 0.0414(9) Uani 1 1 d .
H11 H 0.3335 0.0490 0.1635 0.050 Uiso 1 1 calc R
C12 C 0.2719(4) 0.2001(3) 0.1222(3) 0.0345(8) Uani 1 1 d .
H12 H 0.1857 0.1974 0.1412 0.041 Uiso 1 1 calc R
N1 N 0.2721(3) 0.6359(2) 0.12472(19) 0.0280(6) Uani 1 1 d .
N2 N 0.4184(3) 0.4812(2) 0.06239(19) 0.0244(6) Uani 1 1 d .
N3 N 0.3039(3) 0.2907(2) 0.08322(19) 0.0267(6) Uani 1 1 d .
N97 N -0.0682(3) 0.5430(2) 0.0696(2) 0.0345(7) Uani 1 1 d .
N98 N -0.1392(3) 0.5439(2) 0.1266(2) 0.0355(7) Uani 1 1 d .
N99 N -0.2066(5) 0.5462(4) 0.1820(3) 0.0693(12) Uani 1 1 d .
N4 N 0.1439(4) 0.3809(3) 0.2681(3) 0.0547(9) Uani 1 1 d .
O1 O 0.2441(3) 0.4443(2) 0.2634(2) 0.0489(7) Uani 1 1 d .
O2 O 0.0544(3) 0.3452(2) 0.1931(2) 0.0518(7) Uani 1 1 d .
O3 O 0.1316(6) 0.3452(4) 0.3677(3) 0.1149(16) Uani 1 1 d .
Cd1 Cd 0.17204(2) 0.458875(18) 0.094806(16) 0.02553(10) Uani 1 1 d .
C99 C 0.1118(7) 0.8834(6) -0.0718(6) 0.109(2) Uani 1 1 d .
H99A H 0.0248 0.8988 -0.0524 0.164 Uiso 1 1 calc R
H99B H 0.0965 0.9032 -0.1387 0.164 Uiso 1 1 calc R
H99C H 0.1929 0.9234 -0.0319 0.164 Uiso 1 1 calc R
O99 O 0.1413(5) 0.7796(4) -0.0613(5) 0.129(2) Uani 1 1 d .
H99 H 0.1017 0.7486 -0.1123 0.193 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'
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
N1 C1 C2 123.3(3) . .
C1 C2 C3 118.5(3) . .
C2 C3 C4 118.9(3) . .
C5 C4 C3 119.2(3) . .
N1 C5 C4 122.1(3) . .
N1 C5 C6 114.7(3) . .
C4 C5 C6 123.0(3) . .
N2 C6 C7 119.4(3) . 3_665
N2 C6 C5 113.4(3) . .
C7 C6 C5 127.2(3) 3_665 .
N2 C7 C6 119.0(3) . 3_665
N2 C7 C8 113.3(3) . .
C6 C7 C8 127.6(3) 3_665 .
N3 C8 C9 122.1(3) . .
N3 C8 C7 115.0(3) . .
C9 C8 C7 122.4(3) . .
C8 C9 C10 119.5(3) . .
C11 C10 C9 118.7(3) . .
C10 C11 C12 118.8(3) . .
N3 C12 C11 123.4(3) . .
C1 N1 C5 117.8(3) . .
C1 N1 Cd1 119.6(2) . .
C5 N1 Cd1 121.2(2) . .
C6 N2 C7 121.5(3) . .
C6 N2 Cd1 114.62(19) . .
C7 N2 Cd1 116.20(19) . .
C12 N3 C8 117.4(3) . .
C12 N3 Cd1 121.0(2) . .
C8 N3 Cd1 120.39(19) . .
N98 N97 Cd1 122.8(2) . 3_565
N98 N97 Cd1 125.6(2) . .
Cd1 N97 Cd1 105.31(11) 3_565 .
N99 N98 N97 178.9(4) . .
O2 N4 O1 121.5(3) . .
O2 N4 O3 119.1(4) . .
O1 N4 O3 119.4(4) . .
N4 O1 Cd1 95.6(2) . .
N4 O2 Cd1 88.7(2) . .
N97 Cd1 O1 170.51(10) 3_565 .
N97 Cd1 N1 103.21(10) 3_565 .
O1 Cd1 N1 84.27(9) . .
N97 Cd1 N97 74.69(11) 3_565 .
O1 Cd1 N97 100.31(10) . .
N1 Cd1 N97 86.23(9) . .
N97 Cd1 O2 116.56(10) 3_565 .
O1 Cd1 O2 54.05(9) . .
N1 Cd1 O2 130.33(9) . .
N97 Cd1 O2 77.43(9) . .
N97 Cd1 N3 90.16(9) 3_565 .
O1 Cd1 N3 89.73(9) . .
N1 Cd1 N3 127.90(9) . .
N97 Cd1 N3 145.44(10) . .
O2 Cd1 N3 82.28(9) . .
N97 Cd1 N2 88.08(9) 3_565 .
O1 Cd1 N2 100.42(9) . .
N1 Cd1 N2 65.81(8) . .
N97 Cd1 N2 142.99(9) . .
O2 Cd1 N2 139.13(9) . .
N3 Cd1 N2 64.59(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.336(4) .
C1 C2 1.373(5) .
C2 C3 1.374(5) .
C3 C4 1.380(5) .
C4 C5 1.376(5) .
C5 N1 1.340(4) .
C5 C6 1.496(4) .
C6 N2 1.332(4) .
C6 C7 1.405(4) 3_665
C7 N2 1.340(4) .
C7 C6 1.405(4) 3_665
C7 C8 1.492(4) .
C8 N3 1.352(4) .
C8 C9 1.376(4) .
C9 C10 1.383(5) .
C10 C11 1.369(5) .
C11 C12 1.380(5) .
C12 N3 1.336(4) .
N1 Cd1 2.401(3) .
N2 Cd1 2.519(3) .
N3 Cd1 2.476(3) .
N97 N98 1.194(4) .
N97 Cd1 2.283(3) 3_565
N97 Cd1 2.442(3) .
N98 N99 1.148(4) .
N4 O2 1.250(5) .
N4 O1 1.253(4) .
N4 O3 1.528(5) .
O1 Cd1 2.324(3) .
O2 Cd1 2.474(3) .
Cd1 N97 2.283(3) 3_565
C99 O99 1.329(8) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O99 H99 O2 0.82 1.99 2.736(5) 151.6 3_565
C9 H9 O99 0.93 2.33 3.222(7) 159.4 3_665
C12 H12 O2 0.93 2.46 3.121(4) 128.3 .
