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_7057582
_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 N2 O4 Sn'
_chemical_formula_sum            'C29 H20 N2 O4 Sn'
_chemical_formula_weight         579.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                67.3730(10)
_cell_angle_beta                 79.3330(10)
_cell_angle_gamma                75.1900(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3098(2)
_cell_length_b                   10.9946(2)
_cell_length_c                   12.5795(2)
_cell_measurement_reflns_used    20159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     1266.41(4)
_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_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_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      -0.016355
_diffrn_orient_matrix_UB_12      0.042816
_diffrn_orient_matrix_UB_13      -0.083594
_diffrn_orient_matrix_UB_21      -0.097031
_diffrn_orient_matrix_UB_22      0.033174
_diffrn_orient_matrix_UB_23      0.022169
_diffrn_orient_matrix_UB_31      0.021892
_diffrn_orient_matrix_UB_32      0.084821
_diffrn_orient_matrix_UB_33      -0.002937
_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  0.0293
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31768
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.846
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            0.2
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      0.2
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       0.2
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.3615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5224
_reflns_number_total             5771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02998a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7057580--7057582.cif.'
_cod_database_code               7057582
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              64234