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_7223950
_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            'C14 H25 Cl N2 Se Sn'
_chemical_formula_weight         454.46
_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   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-08-26 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.278(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.192(3)
_cell_length_b                   12.655(3)
_cell_length_c                   15.9900(18)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.9
_cell_measurement_theta_min      3.0
_cell_volume                     1858.6(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 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.1237
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.549
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.0080(4)
_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   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1745
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0298P)^2^+12.6747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1963
_reflns_number_total             4261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra20578f2.cif
_cod_data_source_block           shelx
_cod_database_code               7223950
_shelx_estimated_absorpt_t_min   0.723
_shelx_estimated_absorpt_t_max   0.846
_shelxl_version_number           2014/6
_shelx_res_checksum              2273