#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:42:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179803 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/99/7009934.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_7009934
loop_
_publ_author_name
'Mondal, Nijhuma'
'Saha, Manas Kumar'
'Mitra, Samiran'
'Gramlich, Volker'
_publ_section_title
;
 Synthesis and crystal structure of thiocyanato or azido bridged one-
 or two-dimensional polymeric complexes of cadmium(II)
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3218
_journal_paper_doi               10.1039/b004428h
_journal_year                    2000
_chemical_formula_sum            'C4 H12 Cd N8'
_chemical_formula_weight         284.62
_chemical_name_systematic
;  
 ?  
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.926(4)
_cell_length_b                   10.836(6)
_cell_length_c                   20.827(11)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2014.4(18)
_computing_cell_refinement       'SIEMENS SHELXTL Plus'
_computing_data_collection       'SIEMENS SHELXTL Plus'
_computing_data_reduction        'SIEMENS SHELXTL Plus'
_computing_molecular_graphics    SHELXLTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SYNTEX P21 4-circle 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1119
_diffrn_reflns_theta_max         20.03
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_T_max  .881
_exptl_absorpt_correction_T_min  .549
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(9)
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         1119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_obs          0.0261
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0684
_refine_ls_wR_factor_obs         0.0674
_reflns_number_observed          946
_reflns_number_total             1119
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004428h.txt
_cod_data_source_block           cd2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7009934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cd1 Cd 0.89975(9) 0.82972(6) 0.19573(3) 0.0337(3) Uani 1 d . .
Cd2 Cd 0.59925(9) 0.73417(7) 0.30213(3) 0.0334(3) Uani 1 d . .
N1 N 0.6597(11) 0.7400(10) 0.1949(5) 0.049(3) Uani 1 d . .
N2 N 0.5644(13) 0.7530(10) 0.1537(5) 0.052(3) Uani 1 d . .
N3 N 0.4687(13) 0.7598(14) 0.1174(6) 0.088(4) Uani 1 d . .
N4 N 0.8335(11) 0.8322(9) 0.3034(5) 0.045(3) Uani 1 d . .
N5 N 0.9295(15) 0.8225(10) 0.3428(5) 0.056(3) Uani 1 d . .
N6 N 1.0250(13) 0.8177(16) 0.3802(6) 0.103(5) Uani 1 d . .
N7 N 0.8065(14) 1.0223(9) 0.1716(5) 0.067(4) Uani 1 d . .
N8 N 0.7110(13) 1.0686(9) 0.1996(6) 0.046(3) Uani 1 d . .
N9 N 0.6182(13) 1.1218(10) 0.2296(5) 0.060(3) Uani 1 d . .
N10 N 1.1279(11) 0.9222(10) 0.2300(5) 0.059(3) Uani 1 d . .
N11 N 1.2060(11) 0.9886(10) 0.2009(5) 0.044(2) Uani 1 d . .
N12 N 1.2881(15) 1.0535(10) 0.1723(6) 0.077(4) Uani 1 d . .
N13 N 0.4469(10) 0.9067(8) 0.3082(5) 0.053(3) Uani 1 d . .
H13A H 0.3574(10) 0.8896(8) 0.2904(5) 0.074 Uiso 1 d R .
H13B H 0.4887(10) 0.9695(8) 0.2863(5) 0.074 Uiso 1 d R .
N14 N 0.5327(10) 0.7456(9) 0.4135(4) 0.037(3) Uani 1 d . .
N15 N 1.0362(10) 0.6484(9) 0.1909(5) 0.060(3) Uani 1 d . .
H15A H 0.9763(10) 0.5841(9) 0.2003(5) 0.084 Uiso 1 d R .
H15B H 1.1112(10) 0.6507(9) 0.2198(5) 0.084 Uiso 1 d R .
N16 N 0.9573(10) 0.8101(11) 0.0834(4) 0.046(3) Uani 1 d . .
C1 C 0.4214(18) 0.9392(12) 0.3755(6) 0.076(4) Uani 1 d . .
H1A H 0.3371(18) 0.9937(12) 0.3796(6) 0.106 Uiso 1 d R .
H1B H 0.5089(18) 0.9822(12) 0.3903(6) 0.106 Uiso 1 d R .
C2 C 0.4017(15) 0.8283(11) 0.4165(6) 0.064(4) Uani 1 d . .
H2A H 0.3847(15) 0.8522(11) 0.4602(6) 0.089 Uiso 1 d R .
H2B H 0.3145(15) 0.7852(11) 0.4015(6) 0.089 Uiso 1 d R .
C3 C 0.6564(14) 0.7935(15) 0.4491(5) 0.074(5) Uani 1 d . .
H3A H 0.6287(36) 0.8015(77) 0.4935(9) 0.104 Uiso 1 calc R .
H3B H 0.6838(62) 0.8729(39) 0.4324(28) 0.104 Uiso 1 calc R .
H3C H 0.7400(36) 0.7382(43) 0.4455(35) 0.104 Uiso 1 calc R .
C4 C 0.4864(15) 0.6282(12) 0.4394(5) 0.064(4) Uani 1 d . .
H4A H 0.4328(75) 0.6412(13) 0.4788(21) 0.090 Uiso 1 calc R .
H4B H 0.5731(15) 0.5781(28) 0.4475(33) 0.090 Uiso 1 calc R .
H4C H 0.4225(69) 0.5871(34) 0.4091(17) 0.090 Uiso 1 calc R .
C5 C 1.0937(20) 0.6331(13) 0.1261(8) 0.096(5) Uani 1 d . .
H5A H 1.1091(20) 0.5468(13) 0.1181(8) 0.134 Uiso 1 d R .
H5B H 1.1902(20) 0.6722(13) 0.1250(8) 0.134 Uiso 1 d R .
C6 C 1.0120(22) 0.6836(13) 0.0761(8) 0.101(6) Uani 1 d . .
H6A H 1.0699(22) 0.6776(13) 0.0374(8) 0.141 Uiso 1 d R .
H6B H 0.9258(22) 0.6317(13) 0.0709(8) 0.141 Uiso 1 d R .
C7 C 0.8274(16) 0.8258(20) 0.0470(6) 0.116(8) Uani 1 d . .
H7A H 0.8515(29) 0.8193(110) 0.0022(6) 0.162 Uiso 1 calc R .
H7B H 0.7855(73) 0.9058(48) 0.0555(43) 0.162 Uiso 1 calc R .
H7C H 0.7559(54) 0.7633(69) 0.0582(41) 0.162 Uiso 1 calc R .
C8 C 1.0730(17) 0.8966(15) 0.0643(5) 0.083(5) Uani 1 d . .
H8A H 1.0846(75) 0.8945(66) 0.0185(7) 0.116 Uiso 1 calc R .
H8B H 1.1660(28) 0.8743(50) 0.0843(36) 0.116 Uiso 1 calc R .
H8C H 1.0451(50) 0.9784(18) 0.0774(39) 0.116 Uiso 1 calc R .
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
_geom_angle_publ_flag
N7 Cd1 N15 161.9(4) . . ?
N7 Cd1 N4 96.2(4) . . ?
N15 Cd1 N4 100.7(4) . . ?
N7 Cd1 N1 92.5(4) . . ?
N15 Cd1 N1 97.4(4) . . ?
N4 Cd1 N1 77.3(3) . . ?
N7 Cd1 N10 89.6(4) . . ?
N15 Cd1 N10 85.4(4) . . ?
N4 Cd1 N10 85.6(4) . . ?
N1 Cd1 N10 162.9(4) . . ?
N7 Cd1 N16 86.8(4) . . ?
N15 Cd1 N16 76.7(4) . . ?
N4 Cd1 N16 175.0(4) . . ?
N1 Cd1 N16 98.6(3) . . ?
N10 Cd1 N16 98.4(4) . . ?
N12 Cd2 N1 98.5(4) 3_745 . ?
N12 Cd2 N13 161.1(4) 3_745 . ?
N1 Cd2 N13 99.7(4) . . ?
N12 Cd2 N4 89.6(4) 3_745 . ?
N1 Cd2 N4 77.8(3) . . ?
N13 Cd2 N4 99.0(4) . . ?
N12 Cd2 N9 89.2(4) 3_745 3_645 ?
N1 Cd2 N9 86.3(4) . 3_645 ?
N13 Cd2 N9 87.1(3) . 3_645 ?
N4 Cd2 N9 163.7(3) . 3_645 ?
N12 Cd2 N14 85.8(4) 3_745 . ?
N1 Cd2 N14 175.4(4) . . ?
N13 Cd2 N14 76.1(3) . . ?
N4 Cd2 N14 100.7(3) . . ?
N9 Cd2 N14 95.3(3) 3_645 . ?
N2 N1 Cd2 121.6(7) . . ?
N2 N1 Cd1 126.5(7) . . ?
Cd2 N1 Cd1 102.6(4) . . ?
N3 N2 N1 175.3(13) . . ?
N5 N4 Cd1 118.8(7) . . ?
N5 N4 Cd2 127.5(8) . . ?
Cd1 N4 Cd2 102.2(4) . . ?
N6 N5 N4 177.1(15) . . ?
N8 N7 Cd1 123.7(9) . . ?
N7 N8 N9 176.0(11) . . ?
N8 N9 Cd2 132.0(8) . 3_655 ?
N11 N10 Cd1 127.8(8) . . ?
N10 N11 N12 178.0(11) . . ?
N11 N12 Cd2 132.4(9) . 3_755 ?
C1 N13 Cd2 109.8(7) . . ?
C3 N14 C4 110.4(11) . . ?
C3 N14 C2 111.8(9) . . ?
C4 N14 C2 107.0(10) . . ?
C3 N14 Cd2 109.3(7) . . ?
C4 N14 Cd2 112.8(7) . . ?
C2 N14 Cd2 105.6(7) . . ?
C5 N15 Cd1 108.9(8) . . ?
C7 N16 C8 111.3(12) . . ?
C7 N16 C6 109.6(15) . . ?
C8 N16 C6 109.8(11) . . ?
C7 N16 Cd1 109.9(7) . . ?
C8 N16 Cd1 111.2(7) . . ?
C6 N16 Cd1 104.7(8) . . ?
N13 C1 C2 111.9(10) . . ?
N14 C2 C1 112.0(11) . . ?
C6 C5 N15 117.9(13) . . ?
C5 C6 N16 118.0(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N7 2.302(10) . ?
Cd1 N15 2.313(9) . ?
Cd1 N4 2.320(9) . ?
Cd1 N1 2.353(10) . ?
Cd1 N10 2.380(10) . ?
Cd1 N16 2.405(9) . ?
Cd2 N12 2.265(11) 3_745 ?
Cd2 N1 2.299(10) . ?
Cd2 N13 2.315(9) . ?
Cd2 N4 2.346(9) . ?
Cd2 N9 2.385(11) 3_645 ?
Cd2 N14 2.397(8) . ?
N1 N2 1.216(14) . ?
N2 N3 1.142(14) . ?
N4 N5 1.191(14) . ?
N5 N6 1.155(14) . ?
N7 N8 1.148(13) . ?
N8 N9 1.188(13) . ?
N9 Cd2 2.385(11) 3_655 ?
N10 N11 1.171(13) . ?
N11 N12 1.177(13) . ?
N12 Cd2 2.265(11) 3_755 ?
N13 C1 1.464(14) . ?
N14 C3 1.428(14) . ?
N14 C4 1.442(15) . ?
N14 C2 1.474(15) . ?
N15 C5 1.453(15) . ?
N16 C7 1.395(15) . ?
N16 C8 1.45(2) . ?
N16 C6 1.46(2) . ?
C1 C2 1.49(2) . ?
C5 C6 1.38(2) . ?
