#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565263.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_1565263
loop_
_publ_author_name
'Balijapelly, Srikanth'
'Ghosh, Kartik'
'Chernatynskiy, Aleksandr V.'
'Choudhury, Amitava'
_publ_section_title
;
 Discovery of an olivine-type lithium manganese thiophosphate, LiMnPS
 ₄ , via a building block approach
;
_journal_issue                   97
_journal_name_full               'Chemical Communications'
_journal_page_first              13182
_journal_page_last               13185
_journal_paper_doi               10.1039/D1CC05168G
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'Li Mn P S4'
_chemical_formula_weight         221.09
_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'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.540(3)
_cell_length_b                   7.6545(16)
_cell_length_c                   5.8345(12)
_cell_measurement_reflns_used    1423
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      3.25
_cell_volume                     560.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6207
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         3.249
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0330
_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)+(0.0468P)²+0.2744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                643
_reflns_number_total             735
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05168g2.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1565263
_shelx_shelxl_version_number     2018/3
_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   0.742
_shelx_estimated_absorpt_t_max   0.857
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Mn1 Mn 0.000000 0.000000 0.500000 0.0251(2) Uani 1 2 d S . P . .
P1 P 0.09106(8) 0.250000 0.10640(15) 0.0134(2) Uani 1 2 d S T P . .
S1 S 0.16492(6) 0.03569(11) 0.24284(11) 0.0182(2) Uani 1 1 d . . . . .
S2 S -0.06246(8) 0.250000 0.24092(15) 0.0159(2) Uani 1 2 d S T P . .
S3 S 0.09467(8) 0.250000 -0.24201(14) 0.0168(3) Uani 1 2 d S T P . .
Li1 Li -0.2281(7) 0.250000 -0.0109(12) 0.0302(17) 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
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Mn Mn 0.3368 0.7283 '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
_geom_angle_publ_flag
S2 Mn1 S2 180.0 . 5_556 ?
S2 Mn1 S1 100.25(3) . 5_556 ?
S2 Mn1 S1 79.75(3) 5_556 5_556 ?
S2 Mn1 S1 79.75(3) . . ?
S2 Mn1 S1 100.25(3) 5_556 . ?
S1 Mn1 S1 180.0 5_556 . ?
S2 Mn1 S3 93.78(3) . 5 ?
S2 Mn1 S3 86.22(3) 5_556 5 ?
S1 Mn1 S3 84.07(3) 5_556 5 ?
S1 Mn1 S3 95.93(3) . 5 ?
S2 Mn1 S3 86.22(3) . 1_556 ?
S2 Mn1 S3 93.78(3) 5_556 1_556 ?
S1 Mn1 S3 95.93(3) 5_556 1_556 ?
S1 Mn1 S3 84.07(3) . 1_556 ?
S3 Mn1 S3 180.00(3) 5 1_556 ?
S3 P1 S1 112.28(4) . 7_565 ?
S3 P1 S1 112.28(4) . . ?
S1 P1 S1 106.66(6) 7_565 . ?
S3 P1 S2 113.45(6) . . ?
S1 P1 S2 105.81(4) 7_565 . ?
S1 P1 S2 105.81(4) . . ?
P1 S1 Mn1 87.03(4) . . ?
P1 S1 Li1 87.83(12) . 6_656 ?
Mn1 S1 Li1 97.43(17) . 6_656 ?
P1 S1 Li1 126.12(15) . 5 ?
Mn1 S1 Li1 116.38(16) . 5 ?
Li1 S1 Li1 130.90(4) 6_656 5 ?
P1 S2 Li1 122.55(18) . . ?
P1 S2 Mn1 86.54(3) . 3_556 ?
Li1 S2 Mn1 126.19(7) . 3_556 ?
P1 S2 Mn1 86.54(3) . . ?
Li1 S2 Mn1 126.19(7) . . ?
Mn1 S2 Mn1 96.68(3) 3_556 . ?
P1 S3 Li1 124.25(18) . 6_655 ?
P1 S3 Mn1 123.08(3) . 1_554 ?
Li1 S3 Mn1 93.74(12) 6_655 1_554 ?
P1 S3 Mn1 123.08(3) . 3 ?
Li1 S3 Mn1 93.74(12) 6_655 3 ?
Mn1 S3 Mn1 89.90(3) 1_554 3 ?
S2 Li1 S1 94.2(2) . 4_455 ?
S2 Li1 S1 94.2(2) . 6_556 ?
S1 Li1 S1 77.0(2) 4_455 6_556 ?
S2 Li1 S3 177.7(3) . 6 ?
S1 Li1 S3 84.0(2) 4_455 6 ?
S1 Li1 S3 84.0(2) 6_556 6 ?
S2 Li1 S1 92.9(2) . 5 ?
S1 Li1 S1 162.7(3) 4_455 5 ?
S1 Li1 S1 86.70(4) 6_556 5 ?
S3 Li1 S1 88.48(18) 6 5 ?
S2 Li1 S1 92.9(2) . 3 ?
S1 Li1 S1 86.70(4) 4_455 3 ?
S1 Li1 S1 162.7(3) 6_556 3 ?
S3 Li1 S1 88.48(18) 6 3 ?
S1 Li1 S1 108.7(3) 5 3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 S2 2.5613(7) . ?
Mn1 S2 2.5613(7) 5_556 ?
Mn1 S1 2.5696(8) 5_556 ?
Mn1 S1 2.5696(8) . ?
Mn1 S3 2.7087(7) 5 ?
Mn1 S3 2.7087(7) 1_556 ?
P1 S3 2.0333(13) . ?
P1 S1 2.0451(10) 7_565 ?
P1 S1 2.0451(10) . ?
P1 S2 2.0791(14) . ?
S1 Li1 2.634(6) 6_656 ?
S1 Li1 2.691(5) 5 ?
S2 Li1 2.545(8) . ?
S3 Li1 2.649(8) 6_655 ?
