Synthesis and Characterization of Mid-Infrared Transparency Compounds: Acentric BaHgS2 and Centric Ba8Hg4S5Se7.
Wu, Kui; Su, Xin; Pan, Shilie; Yang, Zhihua; Inorganic chemistry 54 (2015) 2772–2779; doi:10.1021/ic502939g

data_4342638
_publ_section_title
;
 Synthesis and Characterization of Mid-Infrared Transparency Compounds:
 Acentric BaHgS2 and Centric Ba8Hg4S5Se7.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2772
_journal_page_last               2779
_journal_paper_doi               10.1021/ic502939g
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ba Hg S2'
_chemical_formula_weight         402.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_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                   4.217(5)
_cell_length_b                   14.409(16)
_cell_length_c                   7.335(8)
_cell_measurement_reflns_used    888
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.83
_cell_volume                     445.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2615
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    43.906
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2821
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.993
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.677
_refine_diff_density_min         -2.363
_refine_diff_density_rms         0.354
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(16)
_refine_ls_extinction_coef       0.00105(13)
_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   0.919
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1156
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0318
_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/[\s^2^(Fo^2^)+(0.0093P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                889
_reflns_number_total             1156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            BaHgS2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 4342638--4342639.cif.
;
_cod_original_cell_volume        445.6(9)
_cod_original_sg_symbol_H-M      'Pmc2(1) '
_cod_database_code               4342638