#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/62/2016216.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_2016216
loop_
_publ_author_name
'Jin, Chuan-Ming'
'Chen, Cai-Yuan'
'Wang, Wei-Dong'
'Wu, Ling-Yan'
_publ_section_title
catena-Poly[[dinitratocadmium(II)]bis[μ-bis(2-methyl-1H-imidazol-1-yl)methane-κ²N³:N^3'^]]
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m454
_journal_page_last               m455
_journal_paper_doi               10.1107/S0108270107043454
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C9 H12 N4)2 (N O3)2]'
_chemical_formula_moiety         'C18 H24 Cd N10 O6'
_chemical_formula_sum            'C18 H24 Cd N10 O6'
_chemical_formula_weight         588.87
_chemical_name_systematic
;
Poly[[bis-μ-3, 3'-bis(2-methylimidazol-1-yl)methyl]dinitratocadmium(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.192(2)
_cell_angle_beta                 73.725(2)
_cell_angle_gamma                69.787(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9252(9)
_cell_length_b                   9.2783(10)
_cell_length_c                   9.4118(10)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.47
_cell_volume                     568.51(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5982
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.437
_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     162
_refine_ls_number_reflns         2229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0313
_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)+(0.03P)²+0.33P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                2168
_reflns_number_total             2229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sf3054.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               2016216
_cod_database_fobs_code          2016216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C C1 0.2778(4) 0.1098(4) 0.7023(3) 0.0344(6) Uani d . 1
H H1 0.1842 0.0676 0.7796 0.041 Uiso calc R 1
C C2 0.2821(4) 0.1729(4) 0.5412(3) 0.0345(6) Uani d . 1
H H2 0.1947 0.1815 0.4872 0.041 Uiso calc R 1
C C3 0.5294(4) 0.1859(3) 0.5945(3) 0.0279(6) Uani d . 1
C C4 0.7036(4) 0.2250(4) 0.5687(3) 0.0417(7) Uani d . 1
H H4A 0.6864 0.3449 0.5210 0.063 Uiso calc R 1
H H4B 0.7910 0.1783 0.4973 0.063 Uiso calc R 1
H H4C 0.7468 0.1771 0.6709 0.063 Uiso calc R 1
C C5 0.5099(4) 0.2867(3) 0.2980(3) 0.0291(6) Uani d . 1
H H5A 0.6417 0.2569 0.2834 0.035 Uiso calc R 1
H H5B 0.4732 0.2327 0.2489 0.035 Uiso calc R 1
C C6 0.2721(4) 0.5508(4) 0.1735(3) 0.0334(6) Uani d . 1
H H6 0.1766 0.5024 0.1985 0.040 Uiso calc R 1
C C7 0.2695(4) 0.7150(4) 0.0902(3) 0.0340(6) Uani d . 1
H H7 0.1693 0.8006 0.0481 0.041 Uiso calc R 1
C C8 0.5413(4) 0.5863(3) 0.1520(3) 0.0288(6) Uani d . 1
C C9 0.7341(4) 0.5483(4) 0.1659(4) 0.0417(7) Uani d . 1
H H9A 0.7919 0.6245 0.0699 0.063 Uiso calc R 1
H H9B 0.7933 0.4347 0.1779 0.063 Uiso calc R 1
H H9C 0.7427 0.5611 0.2589 0.063 Uiso calc R 1
Cd Cd1 0.5000 0.0000 1.0000 0.02545(11) Uani d S 1
N N1 0.8951(3) -0.1401(3) 0.8239(3) 0.0319(5) Uani d . 1
N N2 0.4318(3) 0.1167(3) 0.7363(3) 0.0307(5) Uani d . 1
N N3 0.4417(3) 0.2223(3) 0.4716(2) 0.0272(5) Uani d . 1
N N4 0.4444(3) 0.4688(3) 0.2142(3) 0.0275(5) Uani d . 1
N N5 0.4377(3) 0.7378(3) 0.0765(3) 0.0301(5) Uani d . 1
O O1 0.8240(3) -0.0798(3) 0.9281(2) 0.0377(5) Uani d . 1
O O2 0.8068(4) -0.2008(3) 0.7872(3) 0.0591(7) Uani d . 1
O O3 1.0513(3) -0.1352(4) 0.7587(3) 0.0628(7) Uani d . 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
_geom_angle_publ_flag
C2 C1 N2 . . 110.1(2) ?
C2 C1 H1 . . 125.0 ?
N2 C1 H1 . . 125.0 ?
C1 C2 N3 . . 106.3(2) ?
C1 C2 H2 . . 126.9 ?
N3 C2 H2 . . 126.9 ?
N2 C3 N3 . . 109.8(2) ?
N2 C3 C4 . . 126.4(2) ?
N3 C3 C4 . . 123.7(2) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N4 C5 N3 . . 113.1(2) ?
N4 C5 H5A . . 109.0 ?
N3 C5 H5A . . 109.0 ?
N4 C5 H5B . . 109.0 ?
N3 C5 H5B . . 109.0 ?
H5A C5 H5B . . 107.8 ?
C7 C6 N4 . . 106.1(2) ?
C7 C6 H6 . . 126.9 ?
N4 C6 H6 . . 126.9 ?
C6 C7 N5 . . 110.0(3) ?
C6 C7 H7 . . 125.0 ?
N5 C7 H7 . . 125.0 ?
N5 C8 N4 . . 110.1(2) ?
N5 C8 C9 . . 125.5(2) ?
N4 C8 C9 . . 124.5(2) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N2 Cd1 N2 2_657 . 180.0 ?
N2 Cd1 N5 2_657 1_546 85.17(8) yes
N2 Cd1 N5 . 1_546 94.83(8) yes
N2 Cd1 N5 2_657 2_666 94.83(8) ?
N2 Cd1 N5 . 2_666 85.17(8) ?
N5 Cd1 N5 1_546 2_666 180.0 ?
N2 Cd1 O1 2_657 2_657 95.91(7) ?
N2 Cd1 O1 . 2_657 84.09(7) ?
N5 Cd1 O1 1_546 2_657 81.43(7) ?
N5 Cd1 O1 2_666 2_657 98.57(7) ?
N2 Cd1 O1 2_657 . 84.09(7) yes
N2 Cd1 O1 . . 95.91(7) yes
N5 Cd1 O1 1_546 . 98.57(7) yes
N5 Cd1 O1 2_666 . 81.43(7) yes
O1 Cd1 O1 2_657 . 180.0 ?
O3 N1 O2 . . 121.0(3) ?
O3 N1 O1 . . 119.1(2) ?
O2 N1 O1 . . 119.9(2) ?
C3 N2 C1 . . 106.4(2) ?
C3 N2 Cd1 . . 130.36(19) ?
C1 N2 Cd1 . . 123.02(17) ?
C3 N3 C2 . . 107.5(2) ?
C3 N3 C5 . . 127.0(2) ?
C2 N3 C5 . . 125.3(2) ?
C8 N4 C6 . . 107.7(2) ?
C8 N4 C5 . . 127.6(2) ?
C6 N4 C5 . . 124.6(2) ?
C8 N5 C7 . . 106.1(2) ?
C8 N5 Cd1 . 1_564 126.22(18) ?
C7 N5 Cd1 . 1_564 125.61(18) ?
N1 O1 Cd1 . . 121.74(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.341(4) ?
C1 N2 . 1.374(4) ?
C1 H1 . 0.9300 ?
C2 N3 . 1.377(3) ?
C2 H2 . 0.9300 ?
C3 N2 . 1.326(3) ?
C3 N3 . 1.362(3) ?
C3 C4 . 1.474(4) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 N4 . 1.458(3) ?
C5 N3 . 1.462(3) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.345(4) ?
C6 N4 . 1.376(4) ?
C6 H6 . 0.9300 ?
C7 N5 . 1.383(4) ?
C7 H7 . 0.9300 ?
C8 N5 . 1.324(3) ?
C8 N4 . 1.361(3) ?
C8 C9 . 1.474(4) ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
Cd1 N2 2_657 2.338(2) ?
Cd1 N2 . 2.338(2) yes
Cd1 N5 1_546 2.383(2) yes
Cd1 N5 2_666 2.383(2) ?
Cd1 O1 2_657 2.404(2) ?
Cd1 O1 . 2.404(2) yes
N1 O3 . 1.224(3) ?
N1 O2 . 1.232(3) ?
N1 O1 . 1.255(3) ?
N5 Cd1 1_564 2.383(2) ?
