#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208969.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_7208969
loop_
_publ_author_name
'Ma, Li'
'Yu, Naiqian'
'Chen, Susu'
'Deng, Hong'
_publ_section_title
;
 Construction of diverse CdII/ZnII coordination polymers based on
 5-(quinolyl)tetrazolate generated via in situ hydrothermal synthesis
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1352
_journal_paper_doi               10.1039/c2ce26323h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C20 H12 Cd N10'
_chemical_formula_sum            'C20 H12 Cd N10'
_chemical_formula_weight         504.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.1007(10)
_cell_length_b                   17.2538(11)
_cell_length_c                   31.509(2)
_cell_measurement_reflns_used    2448
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      1.91
_cell_volume                     8209.5(9)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            11883
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.014
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4000.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0217
_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)+(0.0323P)²+14.5608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                2177
_reflns_number_total             2448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26323h.txt
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     -F2uv2vw
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7208969
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.21906(13) 0.33944(11) 0.05576(6) 0.0292(4) Uani 1 1 d .
H1 H 0.1946 0.2999 0.0394 0.035 Uiso 1 1 calc R
C2 C 0.25949(13) 0.40208(11) 0.03455(6) 0.0279(4) Uani 1 1 d .
C3 C 0.29665(14) 0.45971(12) 0.05837(6) 0.0356(4) Uani 1 1 d .
H3 H 0.3244 0.5013 0.0452 0.043 Uiso 1 1 calc R
C4 C 0.29273(14) 0.45589(12) 0.10313(6) 0.0334(4) Uani 1 1 d .
C5 C 0.25065(13) 0.39136(11) 0.12208(6) 0.0285(4) Uani 1 1 d .
C6 C 0.24703(15) 0.38605(12) 0.16679(7) 0.0369(5) Uani 1 1 d .
H6 H 0.2207 0.3434 0.1797 0.044 Uiso 1 1 calc R
C7 C 0.28235(17) 0.44391(15) 0.19095(7) 0.0462(5) Uani 1 1 d .
H7 H 0.2786 0.4407 0.2204 0.055 Uiso 1 1 calc R
C8 C 0.32401(19) 0.50794(15) 0.17256(8) 0.0517(6) Uani 1 1 d .
H8 H 0.3473 0.5468 0.1897 0.062 Uiso 1 1 calc R
C9 C 0.33062(19) 0.51355(13) 0.12959(7) 0.0460(6) Uani 1 1 d .
H9 H 0.3601 0.5554 0.1175 0.055 Uiso 1 1 calc R
C10 C 0.26390(12) 0.40150(11) -0.01199(6) 0.0279(4) Uani 1 1 d .
Cd1 Cd 0.1250 0.237189(10) 0.1250 0.02701(8) Uani 1 2 d S
N1 N 0.21392(11) 0.33370(9) 0.09742(5) 0.0286(3) Uani 1 1 d .
N2 N 0.23399(12) 0.34384(10) -0.03638(5) 0.0363(4) Uani 1 1 d .
N3 N 0.30393(11) 0.45687(9) -0.03452(5) 0.0315(3) Uani 1 1 d .
N4 N 0.29748(11) 0.43081(9) -0.07440(5) 0.0312(3) Uani 1 1 d .
N5 N 0.25646(13) 0.36336(10) -0.07586(5) 0.0369(4) 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'
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'
Eu Eu -0.1578 3.6682 '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 123.72(17) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C2 C1 118.38(17) . .
C3 C2 C10 122.35(17) . .
C1 C2 C10 119.21(17) . .
C2 C3 C4 119.81(18) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 118.48(18) . .
C3 C4 C9 122.48(19) . .
C5 C4 C9 119.03(18) . .
N1 C5 C6 119.96(17) . .
N1 C5 C4 120.73(17) . .
C6 C5 C4 119.31(18) . .
C7 C6 C5 119.6(2) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 121.6(2) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C9 C8 C7 120.1(2) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C8 C9 C4 120.3(2) . .
C8 C9 H9 119.8 . .
C4 C9 H9 119.8 . .
N3 C10 N2 112.34(16) . .
N3 C10 C2 123.15(17) . .
N2 C10 C2 124.36(17) . .
N4 Cd1 N4 127.63(8) 30 32_556
N4 Cd1 N1 110.79(6) 30 .
N4 Cd1 N1 106.36(6) 32_556 .
N4 Cd1 N1 106.36(6) 30 11_454
N4 Cd1 N1 110.79(6) 32_556 11_454
N1 Cd1 N1 87.69(8) . 11_454
C1 N1 C5 118.88(16) . .
C1 N1 Cd1 117.58(12) . .
C5 N1 Cd1 122.84(12) . .
N5 N2 C10 105.23(16) . .
C10 N3 N4 103.06(15) . .
N5 N4 N3 111.30(15) . .
N5 N4 Cd1 127.85(12) . 18_665
N3 N4 Cd1 119.49(12) . 18_665
N4 N5 N2 108.07(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.319(2) .
C1 C2 1.410(3) .
C1 H1 0.9300 .
C2 C3 1.366(3) .
C2 C10 1.468(2) .
C3 C4 1.413(3) .
C3 H3 0.9300 .
C4 C5 1.414(3) .
C4 C9 1.419(3) .
C5 N1 1.379(2) .
C5 C6 1.413(3) .
C6 C7 1.364(3) .
C6 H6 0.9300 .
C7 C8 1.397(3) .
C7 H7 0.9300 .
C8 C9 1.361(3) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 N3 1.335(2) .
C10 N2 1.336(3) .
Cd1 N4 2.2041(16) 30
Cd1 N4 2.2041(16) 32_556
Cd1 N1 2.3088(16) .
Cd1 N1 2.3088(16) 11_454
N2 N5 1.333(2) .
N3 N4 1.338(2) .
N4 N5 1.319(2) .
N4 Cd1 2.2041(16) 18_665
