Crystal Cluster Growth and Physical Properties of the EuSbSe3 and EuBiSe3 Phases.
Forbes, Scott; Tseng, Yu-Chih; Mozharivskyj, Yurij; Inorganic chemistry 54 (2015) 815–820; doi:10.1021/ic501808y

data_4341155
_publ_section_title
;
 Crystal Cluster Growth and Physical Properties of the EuSbSe3 and EuBiSe3
 Phases.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              815
_journal_page_last               820
_journal_paper_doi               10.1021/ic501808y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Bi Eu Se3'
_chemical_formula_weight         597.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   none
_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            16
_cell_length_a                   33.329(7)
_cell_length_b                   15.599(3)
_cell_length_c                   4.2237(8)
_cell_measurement_reflns_used    25874
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.60
_cell_measurement_theta_min      2.75
_cell_volume                     2195.9(8)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Red32
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       Omega/Phi
_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  0.1176
_diffrn_reflns_av_sigmaI/netI    0.1715
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            25809
_diffrn_reflns_theta_full        34.64
_diffrn_reflns_theta_max         34.64
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    63.049
_exptl_absorpt_correction_T_max  0.3069
_exptl_absorpt_correction_T_min  0.0343
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE & Cie GmbH, 2004'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    7.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.0784
_exptl_crystal_size_mid          0.0274
_exptl_crystal_size_min          0.0198
_refine_diff_density_max         3.199
_refine_diff_density_min         -3.276
_refine_diff_density_rms         0.836
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(16)
_refine_ls_extinction_coef       0.00047(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   0.853
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         9326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                4769
_reflns_number_total             9326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501808y_si_003.cif
_cod_data_source_block           p212121new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/home/saulius/struct/COD-crude-data--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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341155--4341156.cif.
;
_cod_original_cell_volume        2195.9(7)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4341155