Molecular Sn(II) precursors for room temperature deposition of crystalline elemental tin.
Bykowski, Janelle; Sinclair, Jocelyn; Trach, Jonathan; Ferguson, Michael J.; Rivard, Eric; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1602–1607; doi:10.1039/d2dt04028j

data_7712083
_publ_section_title
;
 Molecular Sn(II) precursors for room temperature deposition of
 crystalline elemental tin.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1602
_journal_page_last               1607
_journal_paper_doi               10.1039/d2dt04028j
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C5 H8 Cl2 N2 Sn'
_chemical_formula_sum            'C5 H8 Cl2 N2 Sn'
_chemical_formula_weight         285.72
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-13 deposited with the CCDC.	2023-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7393(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6355(2)
_cell_length_b                   8.8033(3)
_cell_length_c                   13.9001(4)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.97
_cell_measurement_theta_min      5.95
_cell_volume                     933.26(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35591
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.041
_diffrn_reflns_theta_min         5.952
_exptl_absorpt_coefficient_mu    26.522
_exptl_absorpt_correction_T_max  0.6743
_exptl_absorpt_correction_T_min  0.1426
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Tetrahydrofuran'
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.291
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0186
_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^)+(0.0264P)^2^+0.6349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1828
_reflns_number_total             1876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04028j2.cif
_cod_data_source_block           riv2087
_cod_depositor_comments
'Adding full bibliography for 7712080--7712083.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712083
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.175
_shelx_estimated_absorpt_t_max   0.606
_shelx_res_checksum              31010
_shelx_hkl_checksum              91053