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_7056801
_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_formula_moiety         'C50 H74 N2 O12 Sn4'
_chemical_formula_sum            'C50 H74 N2 O12 Sn4'
_chemical_formula_weight         1369.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 97.036(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2377(3)
_cell_length_b                   33.9062(9)
_cell_length_c                   9.4263(3)
_cell_measurement_reflns_used    56174
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      2.40
_cell_volume                     2930.23(16)
_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  0.0330
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            46882
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.403
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  0.7948
_exptl_absorpt_correction_T_min  0.6048
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       piece
_exptl_crystal_F_000             1368
_exptl_crystal_preparation       Fluorescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 6057 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         14112
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0130P)^2^+2.7688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                12977
_reflns_number_total             14112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03731g2.cif
_cod_data_source_block           varka_navmea2_01
_cod_depositor_comments
'Adding full bibliography for 7056801--7056803.cif.'
_cod_database_code               7056801
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.581
_shelx_estimated_absorpt_t_max   0.670
_shelx_res_checksum              1790