Synthesis, crystal and band structures, and optical properties of a new mixed-framework mercury selenide diselenite, (Hg3Se2)(Se2O5).
Zou, Jian-Ping; Guo, Guo-Cong; Guo, Sheng-Ping; Lu, Ying-Bing; Wu, Ke-Jun; Wang, Ming-Sheng; Huang, Jin-Shun; Dalton transactions (Cambridge, England : 2003)  (2007) 4854–4858; doi:10.1039/b706844a

data_7005928
_publ_section_title
;
 Synthesis, crystal and band structures, and optical properties of a
 new mixed-framework mercury selenide diselenite, (Hg3Se2)(Se2O5).
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4854
_journal_page_last               4858
_journal_paper_doi               10.1039/b706844a
_journal_year                    2007
_chemical_formula_moiety         'Hg3 O5 Se4'
_chemical_formula_sum            'Hg3 O5 Se4'
_chemical_formula_weight         997.61
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.528(16)
_cell_angle_beta                 108.55(2)
_cell_angle_gamma                107.759(16)
_cell_formula_units_Z            2
_cell_length_a                   7.487(2)
_cell_length_b                   7.7626(12)
_cell_length_c                   9.0689(18)
_cell_measurement_temperature    293(2)
_cell_volume                     464.84(19)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'CrystalStructure Version 3.10'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1815
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    65.052
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.6353
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Psi (Rigaku WinAFC)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    7.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.838
_refine_diff_density_min         -2.315
_refine_diff_density_rms         0.435
_refine_ls_extinction_coef       0.00207(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1650
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                1363
_reflns_number_total             1650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706844a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Psi-scan' changed to 'psi-scan'
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:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        464.87(18)
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7005928