#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/09/2240999.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2240999
loop_
_publ_author_name
'Zhu, Jin-Li'
'Jiang, Guo -Qing'
'Guo, Xiao-Qing'
'Tang, Yan-Feng'
'Wang, Miao'
_publ_section_title
;
 Crystal structure of
 poly[bis(μ-2-amino-4,5-dicyanoimidazolato-κ²N¹:N³)-trans-bis(N,N'-dimethylformamide-κO)cadmium]
;
_journal_coeditor_code           WM5187
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1022
_journal_page_last               1025
_journal_paper_doi               10.1107/S2056989015014516
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd (C5 H2 N5)2 (C3 H7 N O)2]'
_chemical_formula_moiety         'C16 H18 Cd N12 O2'
_chemical_formula_sum            'C16 H18 Cd N12 O2'
_chemical_formula_weight         522.83
_chemical_name_systematic
Poly[bis(μ-2-amino-4,5-dicyanoimidazolato-κ²N¹:N³)-trans-bis(N,N'-dimethylformamide-κO)cadmium]
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8438(2)
_cell_length_b                   9.1897(2)
_cell_length_c                   22.8948(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.530
_cell_measurement_theta_min      3.52
_cell_volume                     2071.10(7)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), Mercury (Macrae et al. (2006)
and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9497
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.712
_refine_diff_density_min         -0.655
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0999P)²+4.1090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                1741
_reflns_number_total             2386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm5187sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2n 2ab '
_cod_original_sg_symbol_H-M      'P b c n  '
_cod_database_code               2240999
_cod_database_fobs_code          2240999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cd Cd1 1.0000 0.11224(5) 0.7500 0.0180(2) Uani d SU 1 2
N N1 0.8425(4) 0.4650(5) 0.71416(18) 0.0327(10) Uani d . 1 1
H H1A 0.8043 0.5387 0.6978 0.039 Uiso calc R 1 1
H H1B 0.9243 0.4416 0.7050 0.039 Uiso calc R 1 1
N N2 0.8289(4) 0.2699(4) 0.78205(17) 0.0269(9) Uani d . 1 1
C C4 0.7391(6) 0.1135(5) 0.8626(2) 0.0360(12) Uani d U 1 1
O O1 0.9090(4) 0.1297(4) 0.65667(17) 0.0449(10) Uani d U 1 1
N N3 1.1454(4) -0.0840(4) 0.72898(18) 0.0224(8) Uani d . 1 1
C C1 0.7732(6) 0.3852(5) 0.75474(18) 0.0235(10) Uani d U 1 1
C C2 0.7281(5) 0.2249(5) 0.81951(18) 0.0258(9) Uani d U 1 1
C C3 1.1166(4) -0.1874(5) 0.6876(2) 0.0234(9) Uani d U 1 1
N N6 0.9069(5) 0.1975(7) 0.5616(2) 0.0516(13) Uani d U 1 1
N N5 0.8982(5) -0.2271(6) 0.6291(3) 0.0571(15) Uani d . 1 1
N N4 0.7418(7) 0.0315(6) 0.9000(2) 0.0651(17) Uani d . 1 1
C C5 0.9921(5) -0.2038(6) 0.6565(2) 0.0308(11) Uani d U 1 1
C C6 0.9373(9) 0.2022(10) 0.6174(3) 0.0700(18) Uani d U 1 1
H H6 0.9931 0.2801 0.6272 0.084 Uiso calc R 1 1
C C8 0.9492(13) 0.3011(17) 0.5189(5) 0.122(3) Uani d U 1 1
H H8A 0.9115 0.3947 0.5282 0.183 Uiso calc R 1 1
H H8B 0.9178 0.2711 0.4811 0.183 Uiso calc R 1 1
H H8C 1.0465 0.3073 0.5187 0.183 Uiso calc R 1 1
C C7 0.8193(12) 0.0771(13) 0.5425(5) 0.113(3) Uani d U 1 1
H H7A 0.8668 -0.0134 0.5472 0.169 Uiso calc R 1 1
H H7B 0.7959 0.0902 0.5022 0.169 Uiso calc R 1 1
H H7C 0.7381 0.0758 0.5657 0.169 Uiso calc R 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Cd1 O1 3_756 . 172.1(2)
O1 Cd1 N2 3_756 3_756 88.18(14)
O1 Cd1 N2 . 3_756 86.91(14)
O1 Cd1 N2 3_756 . 86.91(14)
O1 Cd1 N2 . . 88.18(14)
N2 Cd1 N2 3_756 . 103.5(2)
O1 Cd1 N3 3_756 3_756 95.71(15)
O1 Cd1 N3 . 3_756 90.38(15)
N2 Cd1 N3 3_756 3_756 167.68(14)
N2 Cd1 N3 . 3_756 88.42(14)
O1 Cd1 N3 3_756 . 90.38(15)
O1 Cd1 N3 . . 95.71(15)
N2 Cd1 N3 3_756 . 88.42(13)
N2 Cd1 N3 . . 167.68(15)
N3 Cd1 N3 3_756 . 79.89(19)
C1 N1 H1A . . 120.0
C1 N1 H1B . . 120.0
H1A N1 H1B . . 120.0
C1 N2 C2 . . 103.4(4)
C1 N2 Cd1 . . 129.4(3)
C2 N2 Cd1 . . 122.0(3)
N4 C4 C2 . . 174.4(6)
C6 O1 Cd1 . . 131.7(6)
C1 N3 C3 6_657 . 103.9(4)
C1 N3 Cd1 6_657 . 132.5(3)
C3 N3 Cd1 . . 123.1(3)
N3 C1 N2 6_567 . 114.7(4)
N3 C1 N1 6_567 . 123.0(4)
N2 C1 N1 . . 122.3(5)
C3 C2 N2 6_567 . 109.1(4)
C3 C2 C4 6_567 . 124.4(4)
N2 C2 C4 . . 126.3(4)
C2 C3 N3 6_657 . 108.9(4)
C2 C3 C5 6_657 . 124.5(4)
N3 C3 C5 . . 126.6(4)
C6 N6 C8 . . 125.3(9)
C6 N6 C7 . . 116.6(8)
C8 N6 C7 . . 118.0(8)
N5 C5 C3 . . 173.8(6)
O1 C6 N6 . . 133.3(9)
O1 C6 H6 . . 113.4
N6 C6 H6 . . 113.4
N6 C8 H8A . . 109.5
N6 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
N6 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
N6 C7 H7A . . 109.5
N6 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
N6 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O1 3_756 2.322(4)
Cd1 O1 . 2.322(4)
Cd1 N2 3_756 2.339(4)
Cd1 N2 . 2.339(4)
Cd1 N3 3_756 2.353(4)
Cd1 N3 . 2.353(4)
N1 C1 . 1.366(6)
N1 H1A . 0.8600
N1 H1B . 0.8600
N2 C1 . 1.347(6)
N2 C2 . 1.375(6)
C4 N4 . 1.141(6)
C4 C2 . 1.426(6)
O1 C6 . 1.154(8)
N3 C1 6_657 1.342(7)
N3 C3 . 1.371(6)
C1 N3 6_567 1.342(7)
C2 C3 6_567 1.371(6)
C3 C2 6_657 1.371(6)
C3 C5 . 1.426(6)
N6 C6 . 1.311(9)
N6 C8 . 1.427(13)
N6 C7 . 1.469(12)
N5 C5 . 1.136(7)
C6 H6 . 0.9300
C8 H8A . 0.9600
C8 H8B . 0.9600
C8 H8C . 0.9600
C7 H7A . 0.9600
C7 H7B . 0.9600
C7 H7C . 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A O1 8_765 0.86 2.45 3.187(6) 144.2
C7 H7C N5 8_765 0.96 2.68 3.429(12) 135.1
C7 H7B N4 7 0.96 2.65 3.496(11) 147.8
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Cd1 N2 C1 3_756 . 136.9(5)
O1 Cd1 N2 C1 . . -36.8(5)
N2 Cd1 N2 C1 3_756 . 49.6(4)
N3 Cd1 N2 C1 3_756 . -127.3(5)
N3 Cd1 N2 C1 . . -145.5(6)
O1 Cd1 N2 C2 3_756 . -73.1(4)
O1 Cd1 N2 C2 . . 113.1(4)
N2 Cd1 N2 C2 3_756 . -160.5(4)
N3 Cd1 N2 C2 3_756 . 22.7(3)
N3 Cd1 N2 C2 . . 4.4(9)
O1 Cd1 O1 C6 3_756 . 44.5(6)
N2 Cd1 O1 C6 3_756 . -7.3(6)
N2 Cd1 O1 C6 . . 96.3(6)
N3 Cd1 O1 C6 3_756 . -175.3(6)
N3 Cd1 O1 C6 . . -95.4(6)
O1 Cd1 N3 C1 3_756 6_657 -34.6(4)
O1 Cd1 N3 C1 . 6_657 140.3(4)
N2 Cd1 N3 C1 3_756 6_657 53.5(4)
N2 Cd1 N3 C1 . 6_657 -111.8(7)
N3 Cd1 N3 C1 3_756 6_657 -130.4(5)
O1 Cd1 N3 C3 3_756 . 155.1(4)
O1 Cd1 N3 C3 . . -30.0(4)
N2 Cd1 N3 C3 3_756 . -116.7(4)
N2 Cd1 N3 C3 . . 78.0(8)
N3 Cd1 N3 C3 3_756 . 59.4(3)
C2 N2 C1 N3 . 6_567 -0.9(5)
Cd1 N2 C1 N3 . 6_567 153.2(3)
C2 N2 C1 N1 . . 178.5(4)
Cd1 N2 C1 N1 . . -27.4(7)
C1 N2 C2 C3 . 6_567 1.1(5)
Cd1 N2 C2 C3 . 6_567 -155.5(3)
C1 N2 C2 C4 . . -174.0(5)
Cd1 N2 C2 C4 . . 29.4(6)
N4 C4 C2 C3 . 6_567 -35(8)
N4 C4 C2 N2 . . 140(7)
C1 N3 C3 C2 6_657 6_657 -0.4(5)
Cd1 N3 C3 C2 . 6_657 172.2(3)
C1 N3 C3 C5 6_657 . 179.5(5)
Cd1 N3 C3 C5 . . -7.9(7)
C2 C3 C5 N5 6_657 . -1(6)
N3 C3 C5 N5 . . 18E1(10)
Cd1 O1 C6 N6 . . 164.9(6)
C8 N6 C6 O1 . . 178.2(9)
C7 N6 C6 O1 . . -0.2(13)
