Balanced infrared nonlinear optical performance achieved by modulating the covalency and ionicity distributions in the electron localization function map.
Liu, Bin-Wen; Jiang, Xiao-Ming; Pei, Shao-Min; Chen, Wen-Fa; Yang, Long-Qi; Guo, Guo-Cong; Materials horizons 8 (2021) 3394–3398; doi:10.1039/d1mh01434j

data_1565091
_publ_section_title
;
 Balanced infrared nonlinear optical performance achieved by modulating
 the covalency and ionicity distributions in the electron localization
 function map.
;
_journal_issue                   12
_journal_name_full               'Materials horizons'
_journal_page_first              3394
_journal_page_last               3398
_journal_paper_doi               10.1039/d1mh01434j
_journal_volume                  8
_journal_year                    2021
_chemical_formula_moiety         Cs2Ba3Li6Ga28S49
_chemical_formula_sum            'Ba3 Cs2 Ga28 Li6 S49'
_chemical_formula_weight         4242.58
_chemical_melting_point          ?
_chemical_name_common            Cs2Ba3Li6Ga28S49
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-06-17 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.3060(4)
_cell_length_b                   19.3060(4)
_cell_length_c                   12.0861(4)
_cell_measurement_reflns_used    10836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6100
_cell_measurement_theta_min      2.7140
_cell_volume                     3901.23(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27774
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    13.216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26677
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.057
_refine_diff_density_max         3.022
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+14.1497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                2370
_reflns_number_total             2552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1mh01434j2.cif
_cod_data_source_block           Cs2Ba3Li6Ga28S49
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' 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.

data item '_exptl_crystal_density_meas' value 'not measured' 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 

 Adding full bibliography for 1565090--1565092.cif.
;
_cod_original_sg_symbol_H-M      P63cm
_cod_database_code               1565091