Unusual Atmospheric Water Trapping and Water Induced Reversible Restacking of 2D Gallium Sulfide Layers in NaGaS2 Formed by Supertetrahedral Building Unit
Adhikary, Amit; Yaghoobnejad Asl, Hooman; Sandineni, Prashanth; Balijapelly, Srikanth; Mohapatra, Sudip; Khatua, Sajal; Konar, Sanjit; Gerasimchuk, Nikolay; Chernatynskiy, Aleksandr V.; Choudhury, Amitava; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c00836

data_4003577
_publ_section_title
;
 Unusual Atmospheric Water Trapping and Water Induced Reversible
 Restacking of 2D Gallium Sulfide Layers in NaGaS2 Formed by
 Supertetrahedral Building Unit
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c00836
_journal_year                    2020
_chemical_formula_sum            'Fe0.13 Ga0.87 Na S2'
_chemical_formula_weight         154.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.16(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.30(2)
_cell_length_b                   10.29(2)
_cell_length_c                   13.73(3)
_cell_measurement_reflns_used    948
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.84
_cell_volume                     1428(5)
_computing_cell_refinement       'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_data_collection       'Bruker SMART V5.631 (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart-Apex CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6454
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.473
_diffrn_reflns_theta_min         2.824
_exptl_absorpt_coefficient_mu    8.246
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    2.882
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1173
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.972
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0554P)^2^+30.4562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1029
_reflns_number_total             1327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c00836_si_003.cif
_cod_data_source_block           try
_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/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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_original_cell_volume        1429(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4003577
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.104
_shelx_estimated_absorpt_t_max   0.683
_shelx_res_checksum              31701
_shelx_hkl_checksum              49073