A series of oxysulfides RE<sub>2</sub>M<sub>2</sub>S<sub>3</sub>O<sub>4</sub> (RE = Y, Tm; M = Zr, Hf) featuring a unique MS<sub>3</sub>O<sub>4</sub> motif and {[M<sub>2</sub>S<sub>3</sub>O<sub>4</sub>]<sup>8-</sup>}<sub>\ιnfty </sub> wrinkle layer.
Lu, Zhen-Tao; Yang, Si-Han; Liu, Wenlong; Guo, Sheng-Ping; Chemical communications (Cambridge, England) 57 (2021) 3500–3503; doi:10.1039/d1cc00351h

data_7127999
_publ_section_title
;
 A series of oxysulfides
 RE<sub>2</sub>M<sub>2</sub>S<sub>3</sub>O<sub>4</sub> (RE = Y, Tm; M =
 Zr, Hf) featuring a unique MS<sub>3</sub>O<sub>4</sub> motif and
 {[M<sub>2</sub>S<sub>3</sub>O<sub>4</sub>]<sup>8-</sup>}<sub>\\infty
 </sub> wrinkle layer.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3500
_journal_page_last               3503
_journal_paper_doi               10.1039/d1cc00351h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '0.5(O8 S6 Tm4 Zr4)'
_chemical_formula_sum            'O4 S3 Tm2 Zr2'
_chemical_formula_weight         680.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4784(7)
_cell_length_b                   14.1361(16)
_cell_length_c                   3.6618(5)
_cell_measurement_reflns_used    910
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.86
_cell_measurement_theta_min      2.88
_cell_volume                     335.35(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1307
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.882
_exptl_absorpt_coefficient_mu    30.098
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.739
_exptl_crystal_description       rod
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.729
_refine_diff_density_max         2.099
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         402
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0306
_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/[\s^2^(Fo^2^)+(0.0420P)^2^+5.8444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                357
_reflns_number_total             402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00351h2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127998--7128000.cif.
;
_cod_database_code               7127999
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.315
_shelx_estimated_absorpt_t_min   0.153
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Zr1) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.0001
;
_shelx_res_checksum              22019
_olex2_submission_special_instructions 'No special instructions were received'