Derivatives of penta-, hexa-, and hepta-coordinated tin with Schiff bases and 1,10-phenanthroline: structure, redox and optoelectronic properties
Krylova, Irina V.; Labutskaya, Liliya D.; Markova, Mariya O.; Balycheva, Victoriya A.; Shangin, Pavel G.; Akyeva, Anna Ya.; Golovina, Victoriya V.; Minyaev, Mikhail E.; Lalov, Andrey V.; Pechennikov, Valery M.; Novikov, Vasiliy T.; Egorov, Mikhail P.; Syroeshkin, Mikhail A.; New Journal of Chemistry 47 (2023) 11890–11902; doi:10.1039/D3NJ01993D

data_7062503
_publ_section_title
;
 Derivatives of penta-, hexa-, and hepta-coordinated tin with Schiff bases
 and 1,10-phenanthroline: structure, redox and optoelectronic properties
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11890
_journal_page_last               11902
_journal_paper_doi               10.1039/D3NJ01993D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C12 H17 N3 O2 Sn, 0.289(H2 O)'
_chemical_formula_sum            'C12 H17.58 N3 O2.29 Sn'
_chemical_formula_weight         359.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-10 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                107.0970(10)
_cell_angle_beta                 110.4520(10)
_cell_angle_gamma                94.1500(10)
_cell_formula_units_Z            4
_cell_length_a                   10.5118(4)
_cell_length_b                   11.5157(4)
_cell_length_c                   13.0702(5)
_cell_measurement_reflns_used    9570
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.70
_cell_measurement_theta_min      2.74
_cell_volume                     1389.57(9)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXT (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0150
_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       -13
_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            50330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.100
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.840
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             715.6
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.179
_refine_diff_density_max         2.465
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5758
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+9.5504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5497
_reflns_number_total             5758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01993d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7062503--7062507.cif.'
_cod_database_code               7062503
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.583
_shelx_estimated_absorpt_t_max   0.734
_shelx_res_checksum              59720