Two-stage evolution from phosphate to sulfate of new KTP-type family members as UV nonlinear optical materials through chemical cosubstitution-oriented design.
He, Fangfang; Ge, Yuwei; Zhao, Xiaoyu; He, Jing; Huang, Ling; Gao, Daojiang; Bi, Jian; Wang, Xin; Zou, Guohong; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5276–5282; doi:10.1039/d0dt00846j

data_7703873
_publ_section_title
;
 Two-stage evolution from phosphate to sulfate of new KTP-type family
 members as UV nonlinear optical materials through chemical
 cosubstitution-oriented design.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5276
_journal_page_last               5282
_journal_paper_doi               10.1039/d0dt00846j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'F4 H8 N2 O8 S2 Sb2'
_chemical_formula_weight         547.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-26 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   5.1311(4)
_cell_measurement_reflns_used    462
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52.441
_cell_measurement_theta_min      5.521
_cell_volume                     569.54(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3778
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.336
_diffrn_reflns_theta_min         2.759
_exptl_absorpt_coefficient_mu    5.202
_exptl_crystal_density_diffrn    3.194
_exptl_crystal_description       block-like
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
 Flack x determined using 380 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1087
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0.685
_reflns_Friedel_fraction_full    0.849
_reflns_Friedel_fraction_max     0.860
_reflns_number_gt                987
_reflns_number_total             1087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00846j2.cif
_cod_data_source_block           mo_0709_3_0ma
_cod_depositor_comments
'Adding full bibliography for 7703873--7703874.cif.'
_cod_database_code               7703873
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.408
_shelx_estimated_absorpt_t_max   0.454
_shelx_res_checksum              57205