#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:09:08 +0100 (Sat, 26 Mar 2016) $
#$Revision: 180492 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/21/61/7216193.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_7216193
loop_
_publ_author_name
'Yue, Yan-Feng'
'Gao, En-Qing'
'Bai, Shi-Qiang'
'He, Zheng'
'Yan, Chun-Hua'
_publ_section_title
;
 High-dimensional azido-bridged cadmium(ii) polymeric complexes with
 bis(bidentate) diazine ligands
;
_journal_issue                   89
_journal_name_full               CrystEngComm
_journal_page_first              549
_journal_paper_doi               10.1039/b415732j
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C14 H14 Cd2 N16'
_chemical_formula_weight         631.21
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 115.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.733(3)
_cell_length_b                   12.911(3)
_cell_length_c                   13.920(3)
_cell_measurement_reflns_used    11504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.26
_cell_volume                     2060.5(10)
_computing_cell_refinement
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381 USA.
;
_computing_data_collection
;
Molecular Structure Corporation (1994) MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
;
_computing_data_reduction
;
Sheldrick, G. M. (1998) SHELXS98, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_computing_molecular_graphics
;
Interactive Molecular Graphics XP, Virsion
4.2 for MSDOS (1990), Siemens Analytical
X-ray Instruments Inc., Madison, Wisconsin,
USA.
;
_computing_publication_material
;
Sheldrick, G. M. (1998) SHELXL98, Program
for the refinement of Crystal Structure,
University of Gottingen, Germany
;
_computing_structure_refinement
;
Sheldrick, G. M. (1998) SHELXL98, Program
for the Refinement of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_solution
;
Sheldrick, G. M. (1998) SHELXS98, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11504
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    2.105
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.779
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00236(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0331
_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)+(0.0294P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                2605
_reflns_number_total             4378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415732j.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2060.5(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7216193
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
Cd1 Cd 0.81708(2) 0.80509(3) 0.43303(2) 0.03215(10) Uani 1 1 d .
Cd2 Cd 0.66252(2) 0.80288(3) 0.09615(2) 0.03483(10) Uani 1 1 d .
C1 C 1.0822(4) 0.7179(4) 0.5521(4) 0.0492(13) Uani 1 1 d .
H1A H 1.0889 0.7732 0.5974 0.059 Uiso 1 1 calc R
C2 C 1.1775(4) 0.6533(5) 0.5776(4) 0.0656(16) Uani 1 1 d .
H2A H 1.2466 0.6639 0.6386 0.079 Uiso 1 1 calc R
C3 C 1.1652(4) 0.5723(5) 0.5082(5) 0.0710(17) Uani 1 1 d .
H3A H 1.2274 0.5274 0.5227 0.085 Uiso 1 1 calc R
C4 C 1.0627(4) 0.5572(4) 0.4184(4) 0.0613(15) Uani 1 1 d .
H4A H 1.0552 0.5038 0.3711 0.074 Uiso 1 1 calc R
C5 C 0.9707(4) 0.6237(4) 0.4001(4) 0.0447(12) Uani 1 1 d .
C6 C 0.8564(4) 0.6132(3) 0.3071(3) 0.0468(11) Uani 1 1 d .
C7 C 0.5699(4) 0.6355(4) 0.2066(4) 0.0512(12) Uani 1 1 d .
C8 C 0.4644(4) 0.6611(4) 0.1059(4) 0.0500(12) Uani 1 1 d .
C9 C 0.3606(4) 0.6052(4) 0.0750(4) 0.0629(15) Uani 1 1 d .
H9A H 0.3552 0.5505 0.1161 0.075 Uiso 1 1 calc R
C10 C 0.2671(4) 0.6335(5) -0.0175(4) 0.0698(16) Uani 1 1 d .
H10A H 0.1969 0.5978 -0.0401 0.084 Uiso 1 1 calc R
C11 C 0.2771(4) 0.7147(4) -0.0769(4) 0.0630(16) Uani 1 1 d .
H11A H 0.2146 0.7351 -0.1400 0.076 Uiso 1 1 calc R
C12 C 0.3833(4) 0.7647(4) -0.0394(4) 0.0532(13) Uani 1 1 d .
H12A H 0.3910 0.8190 -0.0798 0.064 Uiso 1 1 calc R
C13 C 0.8504(5) 0.5452(4) 0.2159(4) 0.0786(18) Uani 1 1 d .
H13A H 0.7745 0.5510 0.1571 0.118 Uiso 1 1 calc R
H13B H 0.8645 0.4744 0.2392 0.118 Uiso 1 1 calc R
H13C H 0.9085 0.5672 0.1937 0.118 Uiso 1 1 calc R
C14 C 0.5577(5) 0.5780(5) 0.2942(4) 0.0775(17) Uani 1 1 d .
H14A H 0.6169 0.6006 0.3618 0.116 Uiso 1 1 calc R
H14B H 0.5663 0.5051 0.2861 0.116 Uiso 1 1 calc R
H14C H 0.4821 0.5913 0.2912 0.116 Uiso 1 1 calc R
N1 N 0.9816(3) 0.7049(3) 0.4662(3) 0.0389(8) Uani 1 1 d .
N2 N 0.7701(3) 0.6609(3) 0.3082(3) 0.0399(9) Uani 1 1 d .
N3 N 0.6681(3) 0.6671(3) 0.2125(3) 0.0437(9) Uani 1 1 d .
N4 N 0.4746(3) 0.7405(3) 0.0501(3) 0.0440(9) Uani 1 1 d .
N5 N 0.8387(3) 0.7158(3) 0.5978(3) 0.0460(10) Uani 1 1 d .
N6 N 0.9247(3) 0.6990(3) 0.6778(3) 0.0423(9) Uani 1 1 d .
N7 N 1.0081(3) 0.6820(4) 0.7537(3) 0.0719(14) Uani 1 1 d .
N8 N 0.9294(3) 0.9496(3) 0.5103(3) 0.0463(10) Uani 1 1 d .
N9 N 1.0000 1.0000 0.5000 0.0357(12) Uani 1 2 d S
N10 N 0.7443(3) 0.8889(3) 0.2667(3) 0.0438(9) Uani 1 1 d .
N11 N 0.7655(3) 0.9784(3) 0.2630(3) 0.0462(10) Uani 1 1 d .
N12 N 0.7839(4) 1.0649(4) 0.2604(3) 0.0830(16) Uani 1 1 d .
N13 N 0.5898(3) 0.9598(3) 0.0232(3) 0.0521(11) Uani 1 1 d .
N14 N 0.5000 1.0000 0.0000 0.0410(13) Uani 1 2 d S
N15 N 0.6421(3) 0.6981(3) -0.0602(3) 0.0493(10) Uani 1 1 d .
N16 N 0.5522(3) 0.6756(4) -0.1315(3) 0.0649(13) Uani 1 1 d .
N17 N 0.4622(4) 0.6582(5) -0.2010(5) 0.126(3) 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'
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
N15 Cd1 N8 114.52(14) 4_576 .
N15 Cd1 N1 142.65(13) 4_576 .
N8 Cd1 N1 92.01(13) . .
N15 Cd1 N10 94.32(12) 4_576 .
N8 Cd1 N10 89.17(13) . .
N1 Cd1 N10 112.73(12) . .
N15 Cd1 N2 94.28(13) 4_576 .
N8 Cd1 N2 149.14(12) . .
N1 Cd1 N2 68.76(13) . .
N10 Cd1 N2 77.32(12) . .
N15 Cd1 N5 70.64(12) 4_576 .
N8 Cd1 N5 98.52(13) . .
N1 Cd1 N5 80.19(11) . .
N10 Cd1 N5 164.87(11) . .
N2 Cd1 N5 101.47(12) . .
N5 Cd2 N13 108.11(14) 4_575 .
N5 Cd2 N4 149.94(13) 4_575 .
N13 Cd2 N4 90.89(13) . .
N5 Cd2 N3 100.41(14) 4_575 .
N13 Cd2 N3 148.25(14) . .
N4 Cd2 N3 69.78(13) . .
N5 Cd2 N10 92.18(12) 4_575 .
N13 Cd2 N10 86.92(13) . .
N4 Cd2 N10 112.40(12) . .
N3 Cd2 N10 78.20(12) . .
N5 Cd2 N15 70.93(12) 4_575 .
N13 Cd2 N15 103.14(14) . .
N4 Cd2 N15 82.38(12) . .
N3 Cd2 N15 99.05(13) . .
N10 Cd2 N15 162.26(11) . .
N1 C1 C2 123.2(5) . .
C1 C2 C3 117.1(5) . .
C4 C3 C2 121.1(5) . .
C3 C4 C5 118.2(5) . .
N1 C5 C4 121.6(5) . .
N1 C5 C6 115.8(4) . .
C4 C5 C6 122.5(5) . .
N2 C6 C5 118.4(4) . .
N2 C6 C13 124.3(4) . .
C5 C6 C13 117.3(4) . .
N3 C7 C14 123.4(4) . .
N3 C7 C8 116.3(4) . .
C14 C7 C8 120.3(4) . .
N4 C8 C9 122.6(5) . .
N4 C8 C7 116.2(4) . .
C9 C8 C7 121.2(5) . .
C10 C9 C8 118.1(5) . .
C9 C10 C11 119.9(5) . .
C10 C11 C12 117.5(5) . .
N4 C12 C11 124.2(5) . .
C1 N1 C5 118.7(4) . .
C1 N1 Cd1 122.6(3) . .
C5 N1 Cd1 118.4(3) . .
C6 N2 N3 117.8(4) . .
C6 N2 Cd1 115.9(3) . .
N3 N2 Cd1 118.2(3) . .
C7 N3 N2 121.1(4) . .
C7 N3 Cd2 116.9(3) . .
N2 N3 Cd2 115.7(2) . .
C12 N4 C8 117.8(4) . .
C12 N4 Cd2 123.6(3) . .
C8 N4 Cd2 117.2(3) . .
N6 N5 Cd2 119.8(3) . 4_576
N6 N5 Cd1 129.6(3) . .
Cd2 N5 Cd1 109.43(13) 4_576 .
N7 N6 N5 178.8(5) . .
N9 N8 Cd1 138.2(3) . .
N8 N9 N8 180.0(3) . 3_776
N11 N10 Cd1 119.3(3) . .
N11 N10 Cd2 114.3(3) . .
Cd1 N10 Cd2 125.06(16) . .
N12 N11 N10 178.2(5) . .
N14 N13 Cd2 132.8(3) . .
N13 N14 N13 180.000(1) 3_675 .
N16 N15 Cd1 124.9(3) . 4_575
N16 N15 Cd2 124.4(3) . .
Cd1 N15 Cd2 108.44(14) 4_575 .
N17 N16 N15 176.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N15 2.271(3) 4_576
Cd1 N8 2.312(4) .
Cd1 N1 2.331(3) .
Cd1 N10 2.350(4) .
Cd1 N2 2.437(4) .
Cd1 N5 2.473(3) .
Cd2 N5 2.246(3) 4_575
Cd2 N13 2.275(4) .
Cd2 N4 2.335(3) .
Cd2 N3 2.366(4) .
Cd2 N10 2.410(4) .
Cd2 N15 2.479(4) .
C1 N1 1.329(5) .
C1 C2 1.385(7) .
C2 C3 1.386(8) .
C3 C4 1.373(6) .
C4 C5 1.383(6) .
C5 N1 1.362(6) .
C5 C6 1.474(6) .
C6 N2 1.265(5) .
C6 C13 1.518(6) .
C7 N3 1.284(6) .
C7 C14 1.493(6) .
C7 C8 1.497(6) .
C8 N4 1.327(6) .
C8 C9 1.399(6) .
C9 C10 1.369(7) .
C10 C11 1.375(7) .
C11 C12 1.380(6) .
C12 N4 1.320(5) .
N2 N3 1.401(5) .
N5 N6 1.193(4) .
N5 Cd2 2.246(3) 4_576
N6 N7 1.147(5) .
N8 N9 1.168(3) .
N9 N8 1.168(3) 3_776
N10 N11 1.193(5) .
N11 N12 1.145(5) .
N13 N14 1.166(3) .
N14 N13 1.166(3) 3_675
N15 N16 1.179(5) .
N15 Cd1 2.271(3) 4_575
N16 N17 1.156(5) .
