Chiral amino acid-templated tin fluorides tailoring nonlinear optical properties, birefringence, and photoluminescence.
Jung, Ahyung; Li, Yang; Ok, Kang Min; Dalton transactions (Cambridge, England : 2003) 53 (2023) 105–114; doi:10.1039/d3dt03257d

data_7714582
_publ_section_title
;
 Chiral amino acid-templated tin fluorides tailoring nonlinear optical
 properties, birefringence, and photoluminescence.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              105
_journal_page_last               114
_journal_paper_doi               10.1039/d3dt03257d
_journal_volume                  53
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C8 H10 N O3, F3 Sn'
_chemical_formula_sum            'C8 H10 F3 N O3 Sn'
_chemical_formula_weight         343.86
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2023-03-15T16:14:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-10-05 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9798(3)
_cell_length_b                   5.8516(2)
_cell_length_c                   23.4718(9)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.68
_cell_measurement_wavelength     0.71076
_cell_volume                     1095.88(7)
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_collection       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013/2)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.091174
_diffrn_orient_matrix_UB_12      0.103922
_diffrn_orient_matrix_UB_13      0.007615
_diffrn_orient_matrix_UB_21      -0.140825
_diffrn_orient_matrix_UB_22      -0.069449
_diffrn_orient_matrix_UB_23      0.004713
_diffrn_orient_matrix_UB_31      0.032564
_diffrn_orient_matrix_UB_32      -0.009202
_diffrn_orient_matrix_UB_33      0.041657
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22295
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.509
_diffrn_reflns_theta_min         2.553
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.365
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.069
_refine_diff_density_max         1.42
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.4217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                5309
_reflns_number_total             5527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03257d2.cif
_cod_data_source_block           SSn(II)
_cod_depositor_comments
'Adding full bibliography for 7714580--7714583.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7714582
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.854
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              76411
_shelx_hkl_checksum              96691