#------------------------------------------------------------------------------
#$Date: 2023-02-08 16:45:14 +0200 (Wed, 08 Feb 2023) $
#$Revision: 280831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/83/1568386.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_1568386
loop_
_publ_author_name
'Kondrotas, Rokas'
'Juskenas, Remigijus'
'Krotkus, Arunas'
'Pakstas, Vidas'
'Suchodolskis, Arturas'
'Mekys, Algirdas'
'Franckevicius, Marius'
'Talaikis, Martynas'
'Muska, Katri'
'Li, Xiaofeng'
'Kauk-Kuusik Marit'
'Kravtsov Victor'
_publ_section_title
;
 Synthesis and physical characteristics of narrow bandgap chalcogenide
 SnZrSe3
;
_journal_issue                   138
_journal_name_full               'Open Research Europe'
_journal_page_first              1
_journal_page_last               12
_journal_paper_doi               10.12688/openreseurope.15168.1
_journal_volume                  2
_journal_year                    2023
_chemical_formula_sum            'Se3 Sn Zr'
_chemical_formula_weight         446.79
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5862(4)
_cell_length_b                   3.84427(10)
_cell_length_c                   14.3959(5)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6500
_cell_measurement_theta_min      3.5450
_cell_volume                     530.52(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7145
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.964
_diffrn_reflns_theta_min         3.540
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    27.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.594
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.776
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0343P)²+0.2093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                576
_reflns_number_total             602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            V_6244_upd.cif
_cod_data_source_block           V_6244
_cod_database_code               1568386
_shelx_shelxl_version_number     2014/7
_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   0.056
_shelx_estimated_absorpt_t_max   0.687
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.45564(4) 0.7500 0.66643(3) 0.02231(15) Uani 1 2 d S T P . .
Zr1 Zr 0.16081(5) 0.2500 0.54979(4) 0.01227(16) Uani 1 2 d S T P . .
Se1 Se 0.26966(7) 0.2500 0.71910(4) 0.01607(17) Uani 1 2 d S T P . .
Se2 Se 0.33175(6) 0.7500 0.48760(4) 0.01339(16) Uani 1 2 d S T P . .
Se3 Se -0.01551(6) 0.7500 0.61036(4) 0.01123(16) Uani 1 2 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
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
Se1 Sn1 Se1 89.55(2) 1_565 .
Se1 Sn1 Se2 88.775(17) 1_565 .
Se1 Sn1 Se2 88.775(18) . .
Se1 Zr1 Se2 93.81(2) . .
Se1 Zr1 Se2 93.81(2) . 1_545
Se2 Zr1 Se2 91.66(2) . 1_545
Se1 Zr1 Se3 172.04(3) . 5_566
Se2 Zr1 Se3 91.73(2) . 5_566
Se2 Zr1 Se3 91.73(2) 1_545 5_566
Se1 Zr1 Se3 87.109(19) . .
Se2 Zr1 Se3 88.860(12) . .
Se2 Zr1 Se3 178.91(2) 1_545 .
Se3 Zr1 Se3 87.293(19) 5_566 .
Se1 Zr1 Se3 87.108(19) . 1_545
Se2 Zr1 Se3 178.91(2) . 1_545
Se2 Zr1 Se3 88.860(13) 1_545 1_545
Se3 Zr1 Se3 87.294(19) 5_566 1_545
Se3 Zr1 Se3 90.60(2) . 1_545
Zr1 Se1 Sn1 90.097(19) . 1_545
Zr1 Se1 Sn1 90.096(19) . .
Sn1 Se1 Sn1 89.55(2) 1_545 .
Zr1 Se2 Zr1 91.66(2) . 1_565
Zr1 Se2 Sn1 87.293(19) . .
Zr1 Se2 Sn1 87.294(19) 1_565 .
Zr1 Se3 Zr1 92.706(19) 5_566 1_565
Zr1 Se3 Zr1 92.707(19) 5_566 .
Zr1 Se3 Zr1 90.60(2) 1_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se1 2.7291(5) 1_565
Sn1 Se1 2.7291(5) .
Sn1 Se2 2.8352(7) .
Zr1 Se1 2.6514(7) .
Zr1 Se2 2.6798(5) .
Zr1 Se2 2.6798(5) 1_545
Zr1 Se3 2.6937(7) 5_566
Zr1 Se3 2.7041(5) .
Zr1 Se3 2.7041(5) 1_545
Se1 Sn1 2.7291(5) 1_545
Se2 Zr1 2.6798(5) 1_565
Se3 Zr1 2.6936(7) 5_566
Se3 Zr1 2.7041(5) 1_565
