Synthesis, crystal and band structures, and optical properties of a novel quaternary mercury and cadmium chalcogenidehalide: (Hg2Cd2S2Br)Br
Zou, Jian-Ping; Peng, Qiang; Luo, Sheng-Lian; Tang, Xin-Hua; Zhang, Ai-Qin; Zeng, Gui-Sheng; Guo, Guo-Cong; CrystEngComm 13 (2011) 3862–; doi:10.1039/c1ce05047h

data_7215439
_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 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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0339
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0749P)^2^+208.2133P] where P=(Fo^2^+2Fc^2^)/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