#------------------------------------------------------------------------------
#$Date: 2016-02-20 04:06:23 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/60/2206021.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_2206021
loop_
_publ_author_name
'Sun, Hai-Qing'
'Yu, Wen-Tao'
'Yuan, Duo-Rong'
'Wang, Xin-Qiang'
'Xue, Gang'
_publ_section_title
;
 Cadmium mercury selenocyanate, CdHg(SeCN)₄
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i111
_journal_page_last               i112
_journal_paper_doi               10.1107/S1600536805015771
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Cd Hg (N C Se)4'
_chemical_formula_moiety         'C4 Cd Hg N4 Se4'
_chemical_formula_sum            'C4 Cd Hg N4 Se4'
_chemical_formula_weight         732.91
_chemical_name_common            'cadmium mercury selenocyanate'
_chemical_name_systematic
;
cadmium mercury selenocyanate
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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            2
_cell_length_a                   11.6495(6)
_cell_length_b                   11.6495(6)
_cell_length_c                   4.5128(8)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      17.82
_cell_measurement_theta_min      7.44
_cell_volume                     612.44(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'program (reference)?'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      291(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/2θ
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1090
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    26.107
_exptl_absorpt_correction_T_max  0.0731
_exptl_absorpt_correction_T_min  0.0437
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Bruker,1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.201
_refine_diff_density_min         -1.582
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.0103(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0753P)²+2.6748P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                822
_reflns_number_total             896
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            mg6034.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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               2206021
_cod_database_fobs_code          2206021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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 0.0000 0.5000 0.2500 0.0378(3) Uani d S 1 Hg
Cd1 0.0000 0.0000 0.0000 0.0450(5) Uani d S 1 Cd
Se1 0.12879(11) 0.35662(11) 0.5688(3) 0.0412(4) Uani d . 1 Se
N1 0.0551(10) 0.1467(9) 0.266(4) 0.049(2) Uani d . 1 N
C1 0.0814(10) 0.2271(10) 0.377(3) 0.038(2) Uani d . 1 C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Hg1 0.0338(3) 0.0338(3) 0.0460(5) 0.000 0.000 0.000
Cd1 0.0366(5) 0.0366(5) 0.0616(13) 0.000 0.000 0.000
Se1 0.0405(6) 0.0357(6) 0.0473(8) 0.0021(4) -0.0080(5) 0.0002(5)
N1 0.045(5) 0.038(5) 0.063(7) 0.000(4) -0.004(7) -0.004(6)
C1 0.033(5) 0.033(5) 0.049(7) -0.003(4) 0.008(5) 0.009(5)
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
Se1 Hg1 Se1 7_455 8 114.69(6) y
Se1 Hg1 Se1 7_455 2_565 106.92(3) y
Se1 Hg1 Se1 8 2_565 106.92(3) ?
Se1 Hg1 Se1 7_455 . 106.92(3) ?
Se1 Hg1 Se1 8 . 106.92(3) ?
Se1 Hg1 Se1 2_565 . 114.69(6) ?
N1 Cd1 N1 . 3 107.6(4) y
N1 Cd1 N1 . 4 107.6(4) ?
N1 Cd1 N1 3 4 113.3(8) y
N1 Cd1 N1 . 2 113.3(8) ?
N1 Cd1 N1 3 2 107.6(4) ?
N1 Cd1 N1 4 2 107.6(4) ?
C1 Se1 Hg1 . . 95.2(4) y
C1 N1 Cd1 . . 173.2(14) y
N1 C1 Se1 . . 177.7(13) 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 Se1 7_455 2.6666(12) y
Hg1 Se1 8 2.6666(12) ?
Hg1 Se1 2_565 2.6666(12) ?
Hg1 Se1 . 2.6666(12) ?
Cd1 N1 . 2.185(12) y
Cd1 N1 3 2.185(12) ?
Cd1 N1 4 2.185(12) ?
Cd1 N1 2 2.185(12) ?
Se1 C1 . 1.825(13) y
N1 C1 . 1.106(18) y
