#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:48:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180519 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/88/7218862.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_7218862
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         'C17 H11 Cd N7 O3'
_chemical_formula_sum            'C17 H11 Cd N7 O3'
_chemical_formula_weight         473.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.234(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5178(3)
_cell_length_b                   14.4262(6)
_cell_length_c                   14.9256(5)
_cell_measurement_reflns_used    5005
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      27.7630
_cell_measurement_theta_min      3.8180
_cell_volume                     1804.87(12)
_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 0.997
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10263
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76844
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrysAlis RED, (2005)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0340
_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)+(0.0401P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                2510
_reflns_number_total             3180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02140a2.cif
_cod_data_source_block           cd85
_cod_depositor_comments
'Adding full bibliography for 7218862--7218870.cif.'
_cod_original_cell_volume        1804.86(12)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7218862
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.18985(3) 0.343504(18) 0.187459(14) 0.03892(11) Uani 1 1 d .
O2 O 0.2778(3) 0.4658(2) 0.31000(16) 0.0617(7) Uani 1 1 d .
N2 N 0.2185(3) 0.25420(19) 0.06061(17) 0.0378(7) Uani 1 1 d .
N3 N -0.0288(3) 0.2404(2) 0.14825(18) 0.0465(7) Uani 1 1 d .
C11 C -0.0300(4) 0.1838(2) 0.0766(2) 0.0436(9) Uani 1 1 d .
C5 C 0.4601(4) 0.3389(3) 0.0613(2) 0.0470(9) Uani 1 1 d .
C8 C 0.2573(5) 0.1471(3) -0.0842(3) 0.0653(12) Uani 1 1 d .
H8 H 0.2710 0.1103 -0.1335 0.078 Uiso 1 1 calc R
N1 N 0.4329(3) 0.3805(2) 0.13764(19) 0.0497(7) Uani 1 1 d .
C10 C 0.1083(4) 0.1920(3) 0.0281(2) 0.0409(8) Uani 1 1 d .
N99 N 0.0860(4) 0.4707(3) 0.1056(2) 0.0540(8) Uani 1 1 d .
C6 C 0.3484(4) 0.2659(3) 0.0222(2) 0.0445(9) Uani 1 1 d .
C7 C 0.3715(5) 0.2108(3) -0.0500(2) 0.0587(11) Uani 1 1 d .
H7 H 0.4634 0.2168 -0.0751 0.070 Uiso 1 1 calc R
O1 O 0.0423(3) 0.4093(2) 0.29656(17) 0.0704(8) Uani 1 1 d .
N4 N 0.1454(4) 0.4649(3) 0.33468(19) 0.0550(8) Uani 1 1 d .
C12 C -0.1524(4) 0.1219(3) 0.0501(3) 0.0608(10) Uani 1 1 d .
H12 H -0.1520 0.0839 -0.0001 0.073 Uiso 1 1 calc R
C99 C 0.0642(4) 0.5474(3) 0.1138(2) 0.0514(9) Uani 1 1 d .
N98 N 0.0215(6) 0.6324(3) 0.1187(4) 0.1155(19) Uani 1 1 d .
C15 C -0.1494(5) 0.2344(3) 0.1944(3) 0.0628(11) Uani 1 1 d .
H15 H -0.1496 0.2735 0.2439 0.075 Uiso 1 1 calc R
C9 C 0.1246(5) 0.1373(3) -0.0469(2) 0.0531(10) Uani 1 1 d .
H9 H 0.0458 0.0949 -0.0706 0.064 Uiso 1 1 calc R
C14 C -0.2737(5) 0.1725(3) 0.1712(3) 0.0686(13) Uani 1 1 d .
H14 H -0.3552 0.1692 0.2050 0.082 Uiso 1 1 calc R
C1 C 0.5309(4) 0.4472(3) 0.1751(3) 0.0665(12) Uani 1 1 d .
H1 H 0.5103 0.4761 0.2275 0.080 Uiso 1 1 calc R
C4 C 0.5887(5) 0.3665(4) 0.0224(3) 0.0711(13) Uani 1 1 d .
H4 H 0.6066 0.3386 -0.0310 0.085 Uiso 1 1 calc R
O3 O 0.1166(4) 0.5152(3) 0.3949(2) 0.1016(12) Uani 1 1 d .
C2 C 0.6609(5) 0.4752(4) 0.1397(3) 0.0808(14) Uani 1 1 d .
H2 H 0.7283 0.5212 0.1683 0.097 Uiso 1 1 calc R
C13 C -0.2745(5) 0.1166(3) 0.0982(3) 0.0704(12) Uani 1 1 d .
H13 H -0.3576 0.0749 0.0809 0.084 Uiso 1 1 calc R
C98 C 0.1171(5) 0.6922(3) 0.1627(3) 0.0626(11) Uani 1 1 d .
N97 N 0.3131(6) 0.2492(3) 0.2997(3) 0.0964(15) Uani 1 1 d .
C3 C 0.6894(5) 0.4345(4) 0.0621(3) 0.0883(16) Uani 1 1 d .
H3 H 0.7762 0.4527 0.0363 0.106 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
N97 Cd1 N99 163.44(14) .
N97 Cd1 N2 99.58(13) .
N99 Cd1 N2 95.49(10) .
N97 Cd1 N3 92.64(14) .
N99 Cd1 N3 99.13(10) .
N2 Cd1 N3 69.23(9) .
N97 Cd1 N1 92.93(14) .
N99 Cd1 N1 85.92(11) .
N2 Cd1 N1 69.45(10) .
N3 Cd1 N1 138.66(10) .
N97 Cd1 O1 88.04(14) .
N99 Cd1 O1 81.21(11) .
N2 Cd1 O1 154.44(9) .
N3 Cd1 O1 86.17(9) .
N1 Cd1 O1 134.94(10) .
N97 Cd1 O2 81.22(13) .
N99 Cd1 O2 82.23(11) .
N2 Cd1 O2 154.19(9) .
N3 Cd1 O2 136.58(9) .
N1 Cd1 O2 84.74(9) .
O1 Cd1 O2 50.88(9) .
N4 O2 Cd1 92.2(2) .
C10 N2 C6 120.8(3) .
C10 N2 Cd1 120.0(2) .
C6 N2 Cd1 119.3(2) .
C15 N3 C11 118.2(3) .
C15 N3 Cd1 123.6(3) .
C11 N3 Cd1 118.1(2) .
N3 C11 C12 121.4(3) .
N3 C11 C10 116.2(3) .
C12 C11 C10 122.4(3) .
N1 C5 C4 119.6(4) .
N1 C5 C6 117.3(3) .
C4 C5 C6 123.0(3) .
C9 C8 C7 120.4(4) .
C1 N1 C5 119.3(3) .
C1 N1 Cd1 123.1(2) .
C5 N1 Cd1 117.1(2) .
N2 C10 C9 120.7(3) .
N2 C10 C11 116.4(3) .
C9 C10 C11 122.8(3) .
C99 N99 Cd1 141.2(3) .
N2 C6 C7 120.2(3) .
N2 C6 C5 116.4(3) .
C7 C6 C5 123.4(3) .
C8 C7 C6 119.1(4) .
N4 O1 Cd1 98.71(19) .
O3 N4 O2 121.6(4) .
O3 N4 O1 120.2(3) .
O2 N4 O1 118.1(3) .
C13 C12 C11 119.6(4) .
N99 C99 N98 172.9(4) .
C99 N98 C98 120.6(4) .
N3 C15 C14 122.4(4) .
C8 C9 C10 118.7(4) .
C13 C14 C15 118.8(4) .
N1 C1 C2 122.8(4) .
C3 C4 C5 120.5(4) .
C3 C2 C1 118.7(4) .
C14 C13 C12 119.6(4) .
N97 C98 N98 173.1(5) 2
C98 N97 Cd1 163.2(4) 2_545
C2 C3 C4 119.1(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N97 2.266(4) .
Cd1 N99 2.293(3) .
Cd1 N2 2.338(3) .
Cd1 N3 2.374(3) .
Cd1 N1 2.381(3) .
Cd1 O1 2.420(3) .
Cd1 O2 2.556(3) .
O2 N4 1.247(4) .
N2 C10 1.326(4) .
N2 C6 1.344(4) .
N3 C15 1.337(4) .
N3 C11 1.343(4) .
C11 C12 1.376(5) .
C11 C10 1.493(5) .
C5 N1 1.345(4) .
C5 C4 1.385(5) .
C5 C6 1.469(5) .
C8 C9 1.354(5) .
C8 C7 1.369(6) .
N1 C1 1.331(5) .
C10 C9 1.397(5) .
N99 C99 1.132(5) .
C6 C7 1.382(5) .
O1 N4 1.250(4) .
N4 O3 1.214(4) .
C12 C13 1.366(6) .
C99 N98 1.284(6) .
N98 C98 1.284(6) .
C15 C14 1.382(5) .
C14 C13 1.354(6) .
C1 C2 1.369(5) .
C4 C3 1.367(6) .
C2 C3 1.359(6) .
C98 N97 1.107(5) 2
N97 C98 1.107(5) 2_545
