#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:48:18 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211889.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_7211889
loop_
_publ_author_name
'Cheng, Jian-Kai'
'Zhang, Jian'
'Yin, Pei-Xiu'
'Lin, Qi-Pu'
'Li, Zhao-Ji'
'Yao, Yuan-Gen'
_publ_section_title
;
 Capturing in situ generated NHCH--NNH molecule via the
 templating synthesis of a 4-connected open Cd(ii) framework
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1024
_journal_paper_doi               10.1039/b916206b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         '2(C2 H Cd N3 S), C H3 N3'
_chemical_formula_sum            'C5 H5 Cd2 N9 S2'
_chemical_formula_weight         480.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.890(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.488(4)
_cell_length_b                   10.212(4)
_cell_length_c                   11.273(4)
_cell_measurement_reflns_used    1630
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.38
_cell_volume                     1205.8(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Mercury 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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4455
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.868
_exptl_absorpt_correction_T_max  .48
_exptl_absorpt_correction_T_min  .46
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1372
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_gt           0.0268
_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)+(0.0239P)²+8.7017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                1263
_reflns_number_total             1372
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b916206b.txt
_cod_data_source_block           Cd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7211889
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0301
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_group
Cd1 Cd 0.63410(3) -0.13621(3) 0.10660(2) 0.02229(10) Uani 1 1 d . .
S1 S 0.39839(9) -0.14701(9) 0.06416(9) 0.0234(2) Uani 1 1 d . .
N1 N 0.2909(3) 0.0934(3) 0.0712(3) 0.0227(7) Uani 1 1 d . .
N2 N 0.2366(3) 0.1759(3) 0.1519(3) 0.0275(7) Uani 1 1 d . .
N3 N 0.3107(3) 0.0005(3) 0.2493(3) 0.0249(7) Uani 1 1 d . .
N4 N -0.0279(17) -0.0923(18) 0.0876(13) 0.257(5) Uani 1 1 d DU .
H4A H -0.1038 -0.0610 0.0777 0.308 Uiso 1 1 d R .
N5 N 0.0075(18) -0.1190(19) 0.1886(13) 0.240(4) Uani 0.50 1 d PDU 2
C1 C 0.3338(3) -0.0113(3) 0.1324(3) 0.0194(7) Uani 1 1 d . .
C2 C 0.2509(4) 0.1167(4) 0.2556(4) 0.0280(9) Uani 1 1 d . .
H2A H 0.2226 0.1516 0.3258 0.034 Uiso 1 1 calc R .
C3 C 0.0075(18) -0.1190(19) 0.1886(13) 0.240(4) Uani 0.50 1 d PDU 1
H3 H 0.0848 -0.1617 0.1804 0.288 Uiso 0.50 1 calc PR 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.03029(16) 0.02106(15) 0.01555(16) -0.00107(10) 0.00148(11) 0.00508(10)
S1 0.0251(4) 0.0197(4) 0.0256(5) -0.0039(4) 0.0037(4) 0.0008(3)
N1 0.0280(16) 0.0237(15) 0.0171(17) 0.0019(13) 0.0077(13) 0.0081(12)
N2 0.0355(18) 0.0263(17) 0.0213(18) 0.0004(14) 0.0071(14) 0.0116(14)
N3 0.0351(17) 0.0229(16) 0.0170(17) 0.0019(13) 0.0035(13) 0.0076(13)
N4 0.196(9) 0.345(10) 0.225(10) -0.002(10) -0.027(9) 0.069(9)
N5 0.157(7) 0.338(8) 0.219(9) -0.007(8) -0.046(8) 0.061(7)
C1 0.0189(15) 0.0195(17) 0.0200(19) 0.0027(14) 0.0035(13) 0.0021(13)
C2 0.034(2) 0.029(2) 0.022(2) 0.0002(16) 0.0092(16) 0.0101(17)
C3 0.157(7) 0.338(8) 0.219(9) -0.007(8) -0.046(8) 0.061(7)
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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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
N3 Cd1 N1 116.58(12) 2_655 5_655
N3 Cd1 N2 105.61(13) 2_655 3_545
N1 Cd1 N2 100.70(12) 5_655 3_545
N3 Cd1 S1 113.04(9) 2_655 .
N1 Cd1 S1 103.10(9) 5_655 .
N2 Cd1 S1 117.64(10) 3_545 .
C1 S1 Cd1 106.49(13) . .
C1 N1 N2 106.6(3) . .
C1 N1 Cd1 119.7(2) . 5_655
N2 N1 Cd1 130.2(2) . 5_655
C2 N2 N1 105.8(3) . .
C2 N2 Cd1 128.7(3) . 3_455
N1 N2 Cd1 125.4(2) . 3_455
C2 N3 C1 103.7(3) . .
C2 N3 Cd1 128.9(3) . 2_655
C1 N3 Cd1 127.4(2) . 2_655
N5 N4 H4A 116.3 . .
N4 N5 N5 152(2) . 2
N1 C1 N3 111.0(3) . .
N1 C1 S1 122.5(3) . .
N3 C1 S1 126.4(3) . .
N2 C2 N3 113.0(4) . .
N2 C2 H2A 123.5 . .
N3 C2 H2A 123.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.197(3) 2_655
Cd1 N1 2.233(3) 5_655
Cd1 N2 2.245(3) 3_545
Cd1 S1 2.4966(14) .
S1 C1 1.738(4) .
N1 C1 1.338(5) .
N1 N2 1.385(4) .
N1 Cd1 2.233(3) 5_655
N2 C2 1.318(5) .
N2 Cd1 2.245(3) 3_455
N3 C2 1.346(5) .
N3 C1 1.358(5) .
N3 Cd1 2.197(3) 2_655
N4 N5 1.210(12) .
N4 H4A 0.8600 .
N5 N5 1.40(3) 2
C2 H2A 0.9300 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Cd1 S1 C1 15.44(17) 2_655 .
N1 Cd1 S1 C1 -111.30(16) 5_655 .
N2 Cd1 S1 C1 139.00(16) 3_545 .
C1 N1 N2 C2 0.4(4) . .
Cd1 N1 N2 C2 -158.0(3) 5_655 .
C1 N1 N2 Cd1 -175.6(3) . 3_455
Cd1 N1 N2 Cd1 25.9(5) 5_655 3_455
N2 N1 C1 N3 -0.6(4) . .
Cd1 N1 C1 N3 160.6(2) 5_655 .
N2 N1 C1 S1 174.8(3) . .
Cd1 N1 C1 S1 -24.0(4) 5_655 .
C2 N3 C1 N1 0.5(4) . .
Cd1 N3 C1 N1 -177.4(2) 2_655 .
C2 N3 C1 S1 -174.7(3) . .
Cd1 N3 C1 S1 7.5(5) 2_655 .
Cd1 S1 C1 N1 105.4(3) . .
Cd1 S1 C1 N3 -80.0(3) . .
N1 N2 C2 N3 -0.1(5) . .
Cd1 N2 C2 N3 175.7(3) 3_455 .
C1 N3 C2 N2 -0.2(5) . .
Cd1 N3 C2 N2 177.6(3) 2_655 .
