Diorganotin(iv) 4,6-dimethyl-2-pyrimidyl selenolates: synthesis, structures and their utility as molecular precursors for the preparation of SnSe2nano-sheets and thin films
Tyagi, Adish; Kedarnath, G.; Wadawale, Amey; Shah, Alpa Y.; Jain, Vimal K.; Vishwanadh, B.; RSC Adv. 6 (2016) 8367–; doi:10.1039/C5RA20578F

data_7223948
_publ_section_title
;
 Diorganotin(iv) 4,6-dimethyl-2-pyrimidyl selenolates: synthesis,
 structures and their utility as molecular precursors for the preparation
 of SnSe2nano-sheets and thin films
;
_journal_issue                   10
_journal_name_full               'RSC Adv.'
_journal_page_first              8367
_journal_paper_doi               10.1039/C5RA20578F
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C20 H32 N4 Se2 Sn'
_chemical_formula_weight         605.10
_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   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-12-30 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                84.62(9)
_cell_angle_beta                 84.17(5)
_cell_angle_gamma                70.44(7)
_cell_formula_units_Z            8
_cell_length_a                   11.659(6)
_cell_length_b                   16.166(17)
_cell_length_c                   29.13(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      9.1
_cell_measurement_theta_min      2.7
_cell_volume                     5136(8)
_computing_cell_refinement       WinAFC
_computing_data_collection       WInAFC
_computing_data_reduction        'Crystal Structure'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'WinGX 2014.1'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1381
_diffrn_reflns_av_unetI/netI     0.6142
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            28407
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.496
_exptl_absorpt_coefficient_mu    3.840
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.00016(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         23556
_refine_ls_number_restraints     624
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.4531
_refine_ls_R_factor_gt           0.1132
_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^)+(0.1322P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2392
_refine_ls_wR_factor_ref         0.3834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4580
_reflns_number_total             23556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra20578f2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        5137(8)
_cod_database_code               7223948
_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.831
_shelxl_version_number           2014/6
_shelx_res_checksum              82756