#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:55:20 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215439.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_7215439
loop_
_publ_author_name
'Zou, Jian-Ping'
'Peng, Qiang'
'Luo, Sheng-Lian'
'Tang, Xin-Hua'
'Zhang, Ai-Qin'
'Zeng, Gui-Sheng'
'Guo, Guo-Cong'
_publ_section_title
;
 Synthesis, crystal and band structures, and optical properties of a novel
 quaternary mercury and cadmium chalcogenidehalide: (Hg2Cd2S2Br)Br
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3862
_journal_paper_doi               10.1039/c1ce05047h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'Br4 Cd4 Hg4 S4'
_chemical_formula_sum            'Br4 Cd4 Hg4 S4'
_chemical_formula_weight         1699.84
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_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                   9.0533(15)
_cell_length_b                   18.467(3)
_cell_length_c                   4.6354(10)
_cell_measurement_temperature    293(2)
_cell_volume                     775.0(2)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'CrystalStructure Version 3.10'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            451
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.21
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    55.652
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.5676
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Psi (Rigaku WinAFC)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    7.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.856
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.510
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0537
_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)+(0.0749P)²+208.2133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                358
_reflns_number_total             434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05047h.txt
_cod_data_source_block           h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7215439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Hg1 Hg 0.2382(2) 0.5000 0.5000 0.0372(8) Uani 1 4 d S
Hg2 Hg 0.5000 0.35290(13) 0.5000 0.0479(9) Uani 1 4 d S
Cd1 Cd 0.2133(4) 0.36030(17) 0.0000 0.0409(9) Uani 1 2 d S
Br1 Br 0.5000 0.2525(3) 0.0000 0.0324(13) Uani 1 4 d S
Br2 Br 0.0000 0.5000 0.0000 0.0271(16) Uani 1 8 d S
Br3 Br 0.5000 0.5000 0.0000 0.0271(16) Uani 1 8 d S
S1 S 0.2371(9) 0.3707(4) 0.5000 0.027(2) Uani 1 2 d S
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
Hg1 0.0296(12) 0.0202(10) 0.0618(16) 0.000 0.000 0.000
Hg2 0.0226(11) 0.0341(12) 0.087(2) 0.000 0.000 0.000
Cd1 0.0438(17) 0.0403(16) 0.0386(17) 0.000 0.000 -0.0018(14)
Br1 0.043(3) 0.015(2) 0.039(3) 0.000 0.000 0.000
Br2 0.011(3) 0.039(4) 0.031(4) 0.000 0.000 0.000
Br3 0.028(3) 0.022(3) 0.032(4) 0.000 0.000 0.000
S1 0.021(4) 0.017(4) 0.043(5) 0.000 0.000 -0.008(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
S1 Hg1 S1 179.5(4) . 11_565
S1 Hg2 S1 164.3(4) . 3_656
S1 Hg2 Br1 94.91(12) . .
S1 Hg2 Br1 94.91(12) 3_656 .
S1 Hg2 Br1 94.91(12) . 1_556
S1 Hg2 Br1 94.91(12) 3_656 1_556
Br1 Hg2 Br1 102.69(17) . 1_556
S1 Cd1 S1 165.8(4) . 1_554
S1 Cd1 Br1 97.1(2) . 13
S1 Cd1 Br1 97.1(2) 1_554 13
Cd1 Br1 Cd1 85.67(19) 13 15
Cd1 Br1 Hg2 117.26(4) 13 .
Cd1 Br1 Hg2 117.26(4) 15 .
Cd1 Br1 Hg2 117.26(4) 13 1_554
Cd1 Br1 Hg2 117.26(4) 15 1_554
Hg2 Br1 Hg2 102.69(17) . 1_554
Cd1 S1 Cd1 165.8(4) . 1_556
Cd1 S1 Hg1 94.7(2) . .
Cd1 S1 Hg1 94.7(2) 1_556 .
Cd1 S1 Hg2 94.6(2) . .
Cd1 S1 Hg2 94.6(2) 1_556 .
Hg1 S1 Hg2 97.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S1 2.387(8) .
Hg1 S1 2.387(8) 11_565
Hg2 S1 2.402(9) .
Hg2 S1 2.402(9) 3_656
Hg2 Br1 2.968(4) .
Hg2 Br1 2.968(4) 1_556
Cd1 S1 2.3356(12) .
Cd1 S1 2.3356(12) 1_554
Cd1 Br1 2.841(5) 13
Br1 Cd1 2.841(5) 13
Br1 Cd1 2.841(5) 15
Br1 Hg2 2.968(4) 1_554
S1 Cd1 2.3356(12) 1_556
