Ultrasound-assisted synthesis of organotin compounds and their application as luminescent dye in silk fibroin scaffolds
Lara-Cerón, Jesús A.; Jiménez-Pérez, Víctor M.; Molina-Paredes, Areli A.; Ochoa, María E.; Sábio, Rafael M.; Amaral, André C.; da Silva, Robson R.; Ribeiro, Sidney J.L.; da S. Barud, Hernane; Muñoz-Flores, Blanca M.; Inorganica Chimica Acta 505 (2020) 119490–; doi:10.1016/j.ica.2020.119490

data_1565221
_publ_section_title
;
 Ultrasound-assisted synthesis of organotin compounds and their
 application as luminescent dye in silk fibroin scaffolds
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119490
_journal_paper_doi               10.1016/j.ica.2020.119490
_journal_volume                  505
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_sum            'C35 H30 N2 O4.5 Sn'
_chemical_formula_weight         669.30
_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_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 94.560(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1929(6)
_cell_length_b                   24.4368(17)
_cell_length_c                   13.3037(9)
_cell_measurement_reflns_used    9529
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.73
_cell_volume                     2979.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      275(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1680
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            210234
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.102
_diffrn_reflns_theta_min         2.266
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.97(3)
_refine_ls_extinction_coef       0.0219(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         19102
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+6.4512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                16419
_reflns_number_total             19102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-505-119490.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C35 H30 N2 O4.50 Sn'
_cod_database_code               1565221
_shelx_estimated_absorpt_t_min   0.743
_shelx_estimated_absorpt_t_max   0.877