#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:48:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180519 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/88/7218864.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_7218864
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         'C15 H11 Cd N7 O3'
_chemical_formula_sum            'C15 H11 Cd N7 O3'
_chemical_formula_weight         449.71
_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                 94.4222(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.15961(0)
_cell_length_b                   11.21043(0)
_cell_length_c                   17.04066(1)
_cell_measurement_reflns_used    6237
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      29.0290
_cell_measurement_theta_min      3.7860
_cell_volume                     1554.1153(11)
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10245
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84477
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrysAlis RED, (2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0262
_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)+(0.0202P)²+1.2503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                2404
_reflns_number_total             2753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02140a2.cif
_cod_data_source_block           cd102
_cod_depositor_comments
'Adding full bibliography for 7218862--7218870.cif.'
_cod_original_cell_volume        1554.116(1)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7218864
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
C12 C 0.3887(4) 0.8643(3) 0.02874(18) 0.0347(8) Uani 1 1 d .
H12 H 0.3889 0.8920 -0.0227 0.042 Uiso 1 1 calc R
C14 C 0.2591(4) 0.8451(3) 0.14794(19) 0.0358(8) Uani 1 1 d .
H14 H 0.1708 0.8577 0.1783 0.043 Uiso 1 1 calc R
C13 C 0.2552(4) 0.8867(3) 0.07231(18) 0.0353(8) Uani 1 1 d .
H13 H 0.1649 0.9291 0.0505 0.042 Uiso 1 1 calc R
C11 C 0.5216(4) 0.8007(3) 0.06220(16) 0.0267(7) Uani 1 1 d .
C5 C 1.0538(4) 0.6187(3) 0.07090(16) 0.0266(7) Uani 1 1 d .
C7 C 0.9523(4) 0.7311(3) -0.05195(17) 0.0360(8) Uani 1 1 d .
H7 H 1.0508 0.7169 -0.0745 0.043 Uiso 1 1 calc R
C6 C 0.9276(4) 0.6894(3) 0.02273(16) 0.0268(7) Uani 1 1 d .
C10 C 0.6676(4) 0.7746(3) 0.01807(16) 0.0258(7) Uani 1 1 d .
C4 C 1.1960(4) 0.5776(3) 0.04078(17) 0.0322(7) Uani 1 1 d .
H4 H 1.2144 0.5913 -0.0116 0.039 Uiso 1 1 calc R
C9 C 0.6823(4) 0.8150(3) -0.05837(17) 0.0353(8) Uani 1 1 d .
H9 H 0.5962 0.8551 -0.0859 0.042 Uiso 1 1 calc R
C8 C 0.8273(4) 0.7942(3) -0.09212(18) 0.0395(8) Uani 1 1 d .
H8 H 0.8411 0.8228 -0.1424 0.047 Uiso 1 1 calc R
C2 C 1.2795(4) 0.4971(3) 0.1660(2) 0.0410(8) Uani 1 1 d .
H2 H 1.3555 0.4571 0.1999 0.049 Uiso 1 1 calc R
C1 C 1.1346(4) 0.5383(3) 0.19199(18) 0.0371(8) Uani 1 1 d .
H1 H 1.1134 0.5238 0.2440 0.045 Uiso 1 1 calc R
C15 C 0.3967(4) 0.7840(3) 0.17816(17) 0.0332(7) Uani 1 1 d .
H15 H 0.3998 0.7578 0.2300 0.040 Uiso 1 1 calc R
C3 C 1.3098(4) 0.5163(3) 0.08884(19) 0.0383(8) Uani 1 1 d .
H3 H 1.4059 0.4882 0.0694 0.046 Uiso 1 1 calc R
N4 N 0.6939(4) 0.5461(2) 0.33709(14) 0.0356(6) Uani 1 1 d .
N98 N 0.8368(3) 0.8739(2) 0.30582(15) 0.0310(6) Uani 1 1 d .
N99 N 0.7980(3) 0.9456(2) 0.35115(15) 0.0388(7) Uani 1 1 d .
N2 N 0.7881(3) 0.7123(2) 0.05681(13) 0.0241(5) Uani 1 1 d .
N3 N 0.5259(3) 0.7606(2) 0.13681(13) 0.0287(6) Uani 1 1 d .
N1 N 1.0228(3) 0.5979(2) 0.14608(13) 0.0280(6) Uani 1 1 d .
N97 N 0.8860(4) 0.8049(3) 0.26147(16) 0.0430(7) Uani 1 1 d .
O2 O 0.5941(3) 0.5998(2) 0.28856(12) 0.0422(6) Uani 1 1 d .
O3 O 0.6454(3) 0.5013(2) 0.39697(12) 0.0530(7) Uani 1 1 d .
O1 O 0.8412(3) 0.5409(2) 0.32210(13) 0.0473(6) Uani 1 1 d .
Cd1 Cd 0.76295(3) 0.651393(19) 0.187190(11) 0.02658(9) 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'
N N 0.0061 0.0033 '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'
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
C11 C12 C13 119.7(3) . .
C13 C14 C15 118.6(3) . .
C14 C13 C12 118.7(3) . .
N3 C11 C12 121.6(3) . .
N3 C11 C10 116.6(3) . .
C12 C11 C10 121.7(3) . .
N1 C5 C4 121.3(3) . .
N1 C5 C6 116.3(3) . .
C4 C5 C6 122.4(3) . .
C8 C7 C6 118.3(3) . .
N2 C6 C7 121.4(3) . .
N2 C6 C5 115.8(2) . .
C7 C6 C5 122.7(3) . .
N2 C10 C9 121.2(3) . .
N2 C10 C11 116.1(2) . .
C9 C10 C11 122.7(3) . .
C3 C4 C5 119.5(3) . .
C8 C9 C10 118.4(3) . .
C9 C8 C7 120.5(3) . .
C3 C2 C1 118.6(3) . .
N1 C1 C2 123.1(3) . .
N3 C15 C14 123.5(3) . .
C2 C3 C4 119.1(3) . .
O3 N4 O1 121.8(3) . .
O3 N4 O2 120.3(3) . .
O1 N4 O2 118.0(2) . .
N97 N98 N99 175.6(3) . .
N98 N99 Cd1 122.0(2) . 2_655
C10 N2 C6 120.1(2) . .
C10 N2 Cd1 120.29(18) . .
C6 N2 Cd1 119.52(19) . .
C15 N3 C11 117.8(3) . .
C15 N3 Cd1 124.03(19) . .
C11 N3 Cd1 118.13(18) . .
C1 N1 C5 118.3(3) . .
C1 N1 Cd1 122.83(19) . .
C5 N1 Cd1 118.54(19) . .
N98 N97 Cd1 133.3(2) . .
N4 O2 Cd1 102.21(18) . .
N4 O1 Cd1 89.09(17) . .
N97 Cd1 N2 103.59(9) . .
N97 Cd1 N1 89.40(9) . .
N2 Cd1 N1 69.34(8) . .
N97 Cd1 O2 92.00(9) . .
N2 Cd1 O2 149.44(8) . .
N1 Cd1 O2 137.93(8) . .
N97 Cd1 N3 96.91(9) . .
N2 Cd1 N3 68.83(8) . .
N1 Cd1 N3 138.02(8) . .
O2 Cd1 N3 83.48(8) . .
N97 Cd1 N99 156.82(10) . 2_645
N2 Cd1 N99 93.01(8) . 2_645
N1 Cd1 N99 81.35(9) . 2_645
O2 Cd1 N99 81.14(9) . 2_645
N3 Cd1 N99 104.20(9) . 2_645
N97 Cd1 O1 78.92(9) . .
N2 Cd1 O1 157.71(8) . .
N1 Cd1 O1 88.67(8) . .
O2 Cd1 O1 50.63(7) . .
N3 Cd1 O1 133.30(8) . .
N99 Cd1 O1 79.65(8) 2_645 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C12 C11 1.383(4) .
C12 C13 1.388(4) .
C14 C13 1.369(4) .
C14 C15 1.380(5) .
C11 N3 1.347(3) .
C11 C10 1.486(4) .
C5 N1 1.345(3) .
C5 C4 1.384(4) .
C5 C6 1.494(4) .
C7 C8 1.379(5) .
C7 C6 1.385(4) .
C6 N2 1.342(4) .
C10 N2 1.338(4) .
C10 C9 1.393(4) .
C4 C3 1.374(4) .
C9 C8 1.374(5) .
C2 C3 1.373(4) .
C2 C1 1.374(5) .
C1 N1 1.335(4) .
C15 N3 1.338(4) .
N4 O3 1.230(3) .
N4 O1 1.250(3) .
N4 O2 1.267(3) .
N98 N97 1.173(4) .
N98 N99 1.175(3) .
N99 Cd1 2.439(3) 2_655
N2 Cd1 2.348(2) .
N3 Cd1 2.392(2) .
N1 Cd1 2.361(2) .
N97 Cd1 2.319(3) .
O2 Cd1 2.363(2) .
O1 Cd1 2.646(2) .
Cd1 N99 2.439(3) 2_645
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
C4 H4 N99 0.93 2.52 3.408(4) 160.0 4_675
C15 H15 O2 0.93 2.53 3.151(4) 124.5 .
