One-pot microwave-assisted synthesis of organotin Schiff bases: an optical and electrochemical study towards their effects in organic solar cells
Cantón-Díaz, Arelly M.; Muñoz-Flores, Blanca M.; Moggio, Ivana; Arias, Eduardo; De León, Arxel; García-López, María C.; Santillán, Rosa; Ochoa, María E.; Jiménez-Pérez, Víctor M.; New Journal of Chemistry 42 (2018) 14586–; doi:10.1039/C8NJ02998A

data_7057581
_publ_section_title
;
 One-pot microwave-assisted synthesis of organotin Schiff bases: an
 optical and electrochemical study towards their effects in organic solar
 cells
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14586
_journal_paper_doi               10.1039/C8NJ02998A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C29 H20.50 N O2 Sn'
_chemical_formula_sum            'C29 H20.5 N O2 Sn'
_chemical_formula_weight         533.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-29 deposited with the CCDC.
2018-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.9700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6910(2)
_cell_length_b                   18.7892(3)
_cell_length_c                   15.7621(2)
_cell_measurement_reflns_used    73302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     4647.00(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9_diffrn_measurement_device_type
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.593
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.03057
_diffrn_orient_matrix_UB_12      -0.015231
_diffrn_orient_matrix_UB_13      -0.052608
_diffrn_orient_matrix_UB_21      0.045605
_diffrn_orient_matrix_UB_22      0.022326
_diffrn_orient_matrix_UB_23      -0.03546
_diffrn_orient_matrix_UB_31      0.032362
_diffrn_orient_matrix_UB_32      -0.045849
_diffrn_orient_matrix_UB_33      0.000209
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.593
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47398
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.593
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.237
_diffrn_reflns_theta_min         3.088
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     576
_refine_ls_number_reflns         10481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0585
_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^)+(0.1008P)^2^+5.2581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8928
_reflns_number_total             10481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02998a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7057580--7057582.cif.'
_cod_original_formula_sum        'C29 H20.50 N O2 Sn'
_cod_database_code               7057581
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              70125