Fluorescent biogenic Schiff base compounds of dimethyltin
Singh, Navjot; Srivastav, Neha; Singh, Raghubir; Kaur, Varinder; Brendler, Erica; Wagler, Jörg; Kroke, Edwin; New Journal of Chemistry 42 (2018) 1655–; doi:10.1039/C7NJ03731G

data_7056802
_publ_section_title
;
 Fluorescent biogenic Schiff base compounds of dimethyltin
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1655
_journal_paper_doi               10.1039/C7NJ03731G
_journal_volume                  42
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_compound_source        None
_chemical_formula_moiety         'C48 H70 N2 O12 S2 Sn4'
_chemical_formula_sum            'C48 H70 N2 O12 S2 Sn4'
_chemical_formula_weight         1405.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-29 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1773(3)
_cell_length_b                   14.8332(4)
_cell_length_c                   34.5406(12)
_cell_measurement_reflns_used    38382
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.28
_cell_volume                     5726.7(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP32 (Farrugia)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            6927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.357
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.5045
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
XAbs2
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       piece
_exptl_crystal_F_000             2800
_exptl_crystal_preparation       Fluorescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 2391 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+26.9277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5772
_reflns_number_total             6927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03731g2.cif
_cod_data_source_block           varka_navmea3_01
_cod_depositor_comments
'Adding full bibliography for 7056801--7056803.cif.'
_cod_database_code               7056802
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.930
_exptl_absorpt_rmerge_before     0.0690
_exptl_absorpt_rmerge_after      0.0547
_exptl_absorpt_special_details
;
This Xabs2 absorption correction has been applied to the data set which had been
corrected by the Stoe-IPDS XShape integration method because refinement against the 
XShape-corrected data set resulted in a structure model with an R-factor >0.05 for
the observed data, a much higher 2nd parameter of the weighting scheme and higher
residual electron density peaks around the Sn atoms.
The hkl-limits correspond to the original data set before merged in the Xabs2 
procedure.
;
_shelx_res_checksum              84185