#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/20/4342085.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4342085
loop_
_publ_author_name
'Thakur, Gohil Singh'
'Selvan, Ganesan Kalai'
'Haque, Zeba'
'Gupta, Laxmi Chand'
'Samal, Saroj Lochan'
'Arumugam, Sonachalam'
'Ganguli, Ashok Kumar'
_publ_section_title
;
 Synthesis and Properties of SmO0.5F0.5BiS2 and Enhancement in Tc in
 La1-ySmyO0.5F0.5BiS2.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1076
_journal_page_last               1081
_journal_paper_doi               10.1021/ic5023938
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Bi F0.5 O0.5 S2 Sm'
_chemical_formula_weight         440.95
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m'
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0180(14)
_cell_length_b                   4.0180(14)
_cell_length_c                   13.534(3)
_cell_measurement_reflns_used    213
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.811
_cell_measurement_theta_min      1.505
_cell_volume                     218.50(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1096
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.811
_diffrn_reflns_theta_min         1.505
_exptl_absorpt_coefficient_mu    54.284
_exptl_absorpt_correction_T_max  0.052
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.702
_exptl_crystal_description       needle
_exptl_crystal_F_000             371
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.052
_exptl_transmission_factor_min   0.012
_refine_diff_density_max         3.940
_refine_diff_density_min         -2.939
_refine_diff_density_rms         0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0578P)²+5.2286P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                181
_reflns_number_total             213
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5023938_si_002.cif
_cod_data_source_block           sg2ax
_cod_depositor_comments
;Adding full bibliography for 4342085.cif.

The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        218.50(16)
_cod_original_formula_sum        'Bi F0.50 O0.50 S2 Sm'
_cod_database_code               4342085
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.012
_shelx_estimated_absorpt_t_max   0.052
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sm Sm 0.2500 0.2500 0.09426(17) 0.0230(6) Uani 1 8 d S T P
Bi Bi 0.2500 0.2500 0.62616(12) 0.0229(5) Uani 1 8 d S T P
S1 S 0.2500 0.2500 0.3799(8) 0.026(2) Uani 1 8 d S T P
S2 S 0.2500 0.2500 0.8121(7) 0.0151(19) Uani 1 8 d S T P
F F 0.7500 0.2500 0.0000 0.015(5) Uani 0.5 8 d S T P
O O 0.7500 0.2500 0.0000 0.015(5) Uani 0.5 8 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O Sm O 73.30(5) 9_655 1_455
O Sm F 0.0 9_655 9_655
O Sm F 73.30(5) 1_455 9_655
O Sm F 73.30(5) 9_655 1_455
O Sm F 0.0 1_455 1_455
F Sm F 73.30(5) 9_655 1_455
O Sm O 115.17(10) 9_655 9_665
O Sm O 73.30(5) 1_455 9_665
F Sm O 115.17(10) 9_655 9_665
F Sm O 73.30(5) 1_455 9_665
O Sm F 73.30(5) 9_655 .
O Sm F 115.17(10) 1_455 .
F Sm F 73.30(5) 9_655 .
F Sm F 115.17(10) 1_455 .
O Sm F 73.30(5) 9_665 .
O Sm F 115.17(10) 9_655 9_665
O Sm F 73.30(5) 1_455 9_665
F Sm F 115.17(10) 9_655 9_665
F Sm F 73.30(5) 1_455 9_665
O Sm F 0.0 9_665 9_665
F Sm F 73.30(5) . 9_665
O Sm S2 139.78(6) 9_655 9_666
O Sm S2 139.78(6) 1_455 9_666
F Sm S2 139.78(6) 9_655 9_666
F Sm S2 139.78(6) 1_455 9_666
O Sm S2 70.93(12) 9_665 9_666
F Sm S2 70.93(12) . 9_666
F Sm S2 70.93(12) 9_665 9_666
O Sm S2 70.93(12) 9_655 9_556
O Sm S2 70.93(12) 1_455 9_556
F Sm S2 70.93(12) 9_655 9_556
F Sm S2 70.93(12) 1_455 9_556
O Sm S2 139.78(6) 9_665 9_556
F Sm S2 139.78(6) . 9_556
F Sm S2 139.78(6) 9_665 9_556
S2 Sm S2 131.9(3) 9_666 9_556
O Sm S2 139.78(6) 9_655 9_566
O Sm S2 70.93(12) 1_455 9_566
F Sm S2 139.78(6) 9_655 9_566
F Sm S2 70.93(12) 1_455 9_566
O Sm S2 70.93(12) 9_665 9_566
F Sm S2 139.78(6) . 9_566
F Sm S2 70.93(12) 9_665 9_566
S2 Sm S2 80.44(12) 9_666 9_566
S2 Sm S2 80.44(12) 9_556 9_566
O Sm S2 70.93(12) 9_655 9_656
O Sm S2 139.78(6) 1_455 9_656
F Sm S2 70.93(12) 9_655 9_656
F Sm S2 139.78(6) 1_455 9_656
O Sm S2 139.78(6) 9_665 9_656
F Sm S2 70.93(12) . 9_656
F Sm S2 139.78(6) 9_665 9_656
S2 Sm S2 80.44(12) 9_666 9_656
S2 Sm S2 80.44(12) 9_556 9_656
S2 Sm S2 131.9(3) 9_566 9_656
S2 Bi S1 91.7(2) . 9_556
S2 Bi S1 91.7(2) . 9_666
S1 Bi S1 176.7(5) 9_556 9_666
S2 Bi S1 91.7(2) . 9_656
S1 Bi S1 89.952(15) 9_556 9_656
S1 Bi S1 89.952(15) 9_666 9_656
S2 Bi S1 91.7(2) . 9_566
S1 Bi S1 89.952(15) 9_556 9_566
S1 Bi S1 89.952(15) 9_666 9_566
S1 Bi S1 176.7(5) 9_656 9_566
Bi S1 Bi 176.7(5) 9_556 9_666
Bi S1 Bi 89.952(14) 9_556 9_656
Bi S1 Bi 89.952(14) 9_666 9_656
Bi S1 Bi 89.952(14) 9_556 9_566
Bi S1 Bi 89.952(14) 9_666 9_566
Bi S1 Bi 176.7(5) 9_656 9_566
Bi S2 Sm 114.04(16) . 9_666
Bi S2 Sm 114.04(16) . 9_556
Sm S2 Sm 131.9(3) 9_666 9_556
Bi S2 Sm 114.04(16) . 9_656
Sm S2 Sm 80.44(12) 9_666 9_656
Sm S2 Sm 80.44(12) 9_556 9_656
Bi S2 Sm 114.04(16) . 9_566
Sm S2 Sm 80.44(12) 9_666 9_566
Sm S2 Sm 80.44(12) 9_556 9_566
Sm S2 Sm 131.9(3) 9_656 9_566
Sm F Sm 106.70(5) . 9_655
Sm F Sm 115.17(10) . 1_655
Sm F Sm 106.70(5) 9_655 1_655
Sm F Sm 106.70(5) . 9_665
Sm F Sm 115.17(10) 9_655 9_665
Sm F Sm 106.70(5) 1_655 9_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm O 2.3798(14) 9_655
Sm O 2.3798(14) 1_455
Sm F 2.3798(14) 9_655
Sm F 2.3798(14) 1_455
Sm O 2.3798(14) 9_665
Sm F 2.3798(14) .
Sm F 2.3798(14) 9_665
Sm S2 3.111(4) 9_666
Sm S2 3.111(4) 9_556
Sm S2 3.111(4) 9_566
Sm S2 3.111(4) 9_656
Bi S2 2.516(9) .
Bi S1 2.8424(11) 9_556
Bi S1 2.8424(11) 9_666
Bi S1 2.8424(11) 9_656
Bi S1 2.8424(11) 9_566
S1 Bi 2.8424(11) 9_556
S1 Bi 2.8424(11) 9_666
S1 Bi 2.8424(11) 9_656
S1 Bi 2.8424(11) 9_566
S2 Sm 3.111(4) 9_666
S2 Sm 3.111(4) 9_556
S2 Sm 3.111(4) 9_656
S2 Sm 3.111(4) 9_566
F Sm 2.3798(14) 9_655
F Sm 2.3798(14) 1_655
F Sm 2.3798(14) 9_665
