#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/58/2205890.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_2205890
loop_
_publ_author_name
'Wang, Xin Qiang'
'Yu, Wen Tao'
'Xu, Dong'
'Zhang, Guang Hui'
_publ_section_title
;
 Polymeric
 bis(N-methylformamide)tetrathiocyanatocadmium(II)mercury(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1147
_journal_page_last               m1149
_journal_paper_doi               10.1107/S1600536805015394
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd Hg (N C S)4 (C2 H5 N O)2]'
_chemical_formula_moiety         'C8 H10 Cd Hg N6 O2 S4'
_chemical_formula_sum            'C8 H10 Cd Hg N6 O2 S4'
_chemical_formula_weight         663.45
_chemical_name_systematic
;
poly[bis(N-methylformamide)tetra-μ-thiocyanato-cadmium(II)mercury(II)]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.244(2)
_cell_length_b                   7.7670(8)
_cell_length_c                   15.3043(19)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      4.78
_cell_volume                     1930.9(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker,1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2617
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.486
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Bruker, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.880
_refine_ls_abs_structure_details 'Flack (1983), 151 Friedel pairs'
_refine_ls_abs_structure_Flack   0.42(2)
_refine_ls_extinction_coef       0.00277(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0409
_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)+(0.0314P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                1497
_reflns_number_total             2129
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6548.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2205890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_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_type_symbol
Hg1 0.42893(4) 1.04049(8) 0.43517(5) 0.0566(2) Uani d . 1 Hg
Cd1 0.62078(7) 0.50702(15) 0.24017(12) 0.0483(3) Uani d . 1 Cd
S1 0.4467(4) 0.7344(7) 0.4881(4) 0.0852(18) Uani d . 1 S
O1 0.7102(7) 0.7384(12) 0.2424(10) 0.069(3) Uani d D 1 O
O2 0.7083(8) 0.3781(16) 0.1432(8) 0.062(3) Uani d D 1 O
N1 0.5378(9) 0.623(2) 0.3449(12) 0.074(5) Uani d . 1 N
N2 0.7044(8) 0.3802(19) 0.3457(12) 0.062(4) Uani d . 1 N
N3 0.5469(10) 0.652(2) 0.1335(12) 0.077(5) Uani d . 1 N
N4 0.5462(9) 0.258(2) 0.2328(12) 0.073(5) Uani d . 1 N
N5 0.7479(10) 1.016(2) 0.2332(16) 0.097(7) Uani d D 1 N
H5N 0.7325 1.1173 0.2169 0.116 Uiso calc R 1 H
N6 0.8193(9) 0.383(2) 0.0536(10) 0.080(5) Uani d D 1 N
H6N 0.8598 0.4444 0.0348 0.096 Uiso calc R 1 H
C1 0.5021(11) 0.670(2) 0.4042(13) 0.061(6) Uani d . 1 C
C2 0.7448(9) 0.351(2) 0.4047(12) 0.054(5) Uani d . 1 C
C3 0.5069(9) 0.701(2) 0.0785(12) 0.044(4) Uani d . 1 C
C4 0.4970(10) 0.1554(19) 0.2469(12) 0.049(4) Uani d . 1 C
C5 0.6911(10) 0.8875(16) 0.2323(17) 0.072(6) Uani d D 1 C
H5 0.6360 0.9150 0.2237 0.086 Uiso calc R 1 H
C6 0.8331(11) 0.993(3) 0.260(2) 0.133(10) Uani d DU 1 C
H6A 0.8618 1.1007 0.2557 0.199 Uiso calc R 1 H
H6B 0.8591 0.9094 0.2232 0.199 Uiso calc R 1 H
H6C 0.8346 0.9537 0.3197 0.199 Uiso calc R 1 H
C7 0.7699(9) 0.449(2) 0.1164(12) 0.061(6) Uani d D 1 C
H7 0.7841 0.5546 0.1406 0.074 Uiso calc R 1 H
C8 0.8063(13) 0.213(3) 0.0165(17) 0.126(10) Uani d DU 1 C
H8A 0.8484 0.1892 -0.0258 0.188 Uiso calc R 1 H
H8B 0.7534 0.2090 -0.0114 0.188 Uiso calc R 1 H
H8C 0.8084 0.1284 0.0622 0.188 Uiso calc R 1 H
S3 0.4535(3) 0.7702(7) -0.0056(4) 0.0620(13) Uani d . 1 S
S4 0.4260(3) 0.0136(6) 0.2704(3) 0.0718(15) Uani d . 1 S
S2 0.8042(3) 0.2952(7) 0.4873(4) 0.0742(16) Uani d . 1 S
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'
S S 0.1246 0.1234 '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'
Hg Hg -2.3894 9.2266 '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
S2 Hg1 S1 4_465 . 117.8(2) y
S2 Hg1 S4 4_465 1_565 110.0(2) y
S1 Hg1 S4 . 1_565 104.11(19) y
S2 Hg1 S3 4_465 2_675 101.26(16) y
S1 Hg1 S3 . 2_675 109.8(2) y
S4 Hg1 S3 1_565 2_675 114.33(17) y
N1 Cd1 O2 . . 175.7(6) y
N1 Cd1 N4 . . 93.3(6) y
O2 Cd1 N4 . . 85.8(5) y
N1 Cd1 O1 . . 93.0(5) y
O2 Cd1 O1 . . 87.7(4) y
N4 Cd1 O1 . . 172.9(5) y
N1 Cd1 N3 . . 89.8(5) y
O2 Cd1 N3 . . 94.4(6) y
N4 Cd1 N3 . . 95.8(6) y
O1 Cd1 N3 . . 87.6(5) y
N1 Cd1 N2 . . 91.4(6) y
O2 Cd1 N2 . . 84.4(4) y
N4 Cd1 N2 . . 89.1(6) y
O1 Cd1 N2 . . 87.3(5) y
N3 Cd1 N2 . . 174.8(6) y
C1 S1 Hg1 . . 95.6(7) y
C5 O1 Cd1 . . 125.6(11) ?
C7 O2 Cd1 . . 122.3(11) ?
C1 N1 Cd1 . . 171.5(16) y
C2 N2 Cd1 . . 165.9(15) y
C3 N3 Cd1 . . 170.6(17) y
C4 N4 Cd1 . . 161.2(16) y
C5 N5 C6 . . 123.8(16) ?
C5 N5 H5N . . 118.1 ?
C6 N5 H5N . . 118.1 ?
C7 N6 C8 . . 122.2(17) ?
C7 N6 H6N . . 118.9 ?
C8 N6 H6N . . 118.9 ?
N1 C1 S1 . . 177.5(18) y
N2 C2 S2 . . 176.1(18) y
N3 C3 S3 . . 176.5(16) y
N4 C4 S4 . . 177.7(18) y
O1 C5 N5 . . 122.0(15) ?
O1 C5 H5 . . 119.0 ?
N5 C5 H5 . . 119.0 ?
N5 C6 H6A . . 109.5 ?
N5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
N5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
O2 C7 N6 . . 124.0(17) ?
O2 C7 H7 . . 118.0 ?
N6 C7 H7 . . 118.0 ?
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 ?
C3 S3 Hg1 . 2_674 94.1(5) y
C4 S4 Hg1 . 1_545 98.7(6) y
C2 S2 Hg1 . 4_565 95.4(6) y
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
Hg1 S2 4_465 2.524(4) y
Hg1 S1 . 2.528(5) y
Hg1 S4 1_565 2.531(5) y
Hg1 S3 2_675 2.576(5) y
Cd1 N1 . 2.281(16) y
Cd1 O2 . 2.286(12) y
Cd1 N4 . 2.286(15) y
Cd1 O1 . 2.311(10) y
Cd1 N3 . 2.316(18) y
Cd1 N2 . 2.328(16) y
S1 C1 . 1.646(19) y
O1 C5 . 1.208(9) ?
O2 C7 . 1.214(9) ?
N1 C1 . 1.14(2) y
N2 C2 . 1.14(2) y
N3 C3 . 1.13(2) y
N4 C4 . 1.149(18) y
N5 C5 . 1.360(10) ?
N5 C6 . 1.456(10) ?
N5 H5N . 0.86 ?
N6 C7 . 1.352(10) ?
N6 C8 . 1.455(10) ?
N6 H6N . 0.86 ?
C2 S2 . 1.649(17) y
C3 S3 . 1.643(19) y
C4 S4 . 1.635(17) y
C5 H5 . 0.93 ?
C6 H6A . 0.96 ?
C6 H6B . 0.96 ?
C6 H6C . 0.96 ?
C7 H7 . 0.93 ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C8 H8C . 0.96 ?
S3 Hg1 2_674 2.576(5) y
S4 Hg1 1_545 2.531(5) y
S2 Hg1 4_565 2.524(4) y
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
S2 Hg1 S1 C1 4_465 154.3(6)
S4 Hg1 S1 C1 1_565 32.3(7)
S3 Hg1 S1 C1 2_675 -90.6(7)
N1 Cd1 O1 C5 . -54(2)
O2 Cd1 O1 C5 . 130(2)
N3 Cd1 O1 C5 . 35(2)
N2 Cd1 O1 C5 . -146(2)
O1 Cd1 O2 C7 . -2.3(16)
N3 Cd1 O2 C7 . 85.1(16)
N2 Cd1 O2 C7 . -89.8(16)
N1 Cd1 N2 C2 . -48(6)
O2 Cd1 N2 C2 . 133(6)
N4 Cd1 N2 C2 . -141(6)
O1 Cd1 N2 C2 . 45(6)
N1 Cd1 N4 C4 . -2(5)
O2 Cd1 N4 C4 . 174(5)
N3 Cd1 N4 C4 . -92(5)
N2 Cd1 N4 C4 . 89(5)
Cd1 O1 C5 N5 . -178.9(19)
C6 N5 C5 O1 . -11(5)
Cd1 O2 C7 N6 . -174.0(15)
C8 N6 C7 O2 . -5(3)
