Sr4Pb1.5Sb5O5Se8: a new mid-infrared nonlinear optical material with a moderate SHG response
Wang, Yang; Luo, Mengjia; Zhao, Pei; Che, Xiangli; Cao, Yunzhen; Huang, Fuqiang; CrystEngComm  (2020) –; doi:10.1039/D0CE00084A

data_7240511
_publ_section_title
;
 Sr4Pb1.5Sb5O5Se8: a new mid-infrared nonlinear optical material with a
 moderate SHG response
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00084A
_journal_year                    2020
_chemical_formula_sum            'O5 Pb1.5 Sb5 Se8 Sr4'
_chemical_formula_weight         1981.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-19 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.068(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.8403(15)
_cell_length_b                   4.2335(3)
_cell_length_c                   15.3364(12)
_cell_measurement_reflns_used    1604
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     1218.46(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7205
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.445
_exptl_absorpt_coefficient_mu    36.406
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   0.38
_exptl_transmission_factor_min   0.52
_refine_diff_density_max         1.322
_refine_diff_density_min         -2.220
_refine_diff_density_rms         0.592
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.503(11)
_refine_ls_extinction_coef       0.00080(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2311
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+26.6582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1801
_reflns_number_total             2311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00084a1.cif
_cod_data_source_block           12251_b
_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 
;
_cod_original_sg_symbol_H-M      'C m'
_cod_original_formula_sum        'O5 Pb1.50 Sb5 Se8 Sr4'
_cod_database_code               7240511
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              93789