The CsLnMSe3 Semiconductors (Ln = Rare-Earth Element, Y; M = Zn, Cd, Hg)
Kwasi Mitchell; Fu Qiang Huang; Adam D. McFarland; Christy L. Haynes; Rebecca C. Somers; Richard P. Van Duyne; James A. Ibers; Inorganic Chemistry 42 (2003) 4109–4116; doi:10.1021/ic020733f

data_4313799
_publ_section_title
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 The CsLnMSe3 Semiconductors (Ln = Rare-Earth Element, Y; M = Zn, Cd, Hg)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4109
_journal_page_last               4116
_journal_paper_doi               10.1021/ic020733f
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Cs Hg Nd Se3'
_chemical_formula_weight         714.62
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_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                   4.3202(3)
_cell_length_b                   15.7771(11)
_cell_length_c                   11.1981(8)
_cell_measurement_temperature    153(2)
_cell_volume                     763.27(9)
_computing_cell_refinement       'SMART version 5.054 (Bruker, 2000)'
_computing_data_collection       'SMART version 5.054 (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus version 6.22 (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4439
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    45.704
_exptl_absorpt_correction_T_max  0.40752
_exptl_absorpt_correction_T_min  0.05120
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.284
_refine_diff_density_min         -3.216
_refine_diff_density_rms         0.399
_refine_ls_extinction_coef       0.00470(19)
_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   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
  [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
    [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0300P)^2^+0.0000sin\q/\l]
  where P = 1.00000Fo^2^ + 0.00000Fc^2^
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                542
_reflns_number_total             560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020733f_12.cif
_cod_data_source_block           CsNdHgSe3
_cod_depositor_comments
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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 
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_cod_database_code               4313799