Homoleptic trimethylsilylchalcogenolato zincates [Zn(ESiMe<sub>3</sub>)<sub>3</sub>]<sup>-</sup> and stannanides [Sn(ESiMe<sub>3</sub>)<sub>3</sub>]<sup>-</sup> (E = S, Se): precursors in solution-based low-temperature binary metal chalcogenide and Cu<sub>2</sub>ZnSnS<sub>4</sub> (CZTS) synthesis.
Guschlbauer, Jannick; Vollgraff, Tobias; Sundermeyer, Jörg; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2517–2526; doi:10.1039/c9dt04144c

data_7703404
_publ_section_title
;
 Homoleptic trimethylsilylchalcogenolato zincates
 [Zn(ESiMe<sub>3</sub>)<sub>3</sub>]<sup>-</sup> and stannanides
 [Sn(ESiMe<sub>3</sub>)<sub>3</sub>]<sup>-</sup> (E = S, Se): precursors
 in solution-based low-temperature binary metal chalcogenide and
 Cu<sub>2</sub>ZnSnS<sub>4</sub> (CZTS) synthesis.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2517
_journal_page_last               2526
_journal_paper_doi               10.1039/c9dt04144c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '2(C24 H20 P), 2(C9 H27 S3 Si3 Zn), C4 H10 O'
_chemical_formula_sum            'C70 H104 O P2 S6 Si6 Zn2'
_chemical_formula_weight         1515.11
_chemical_properties_physical    Air-sensitive,Moisture-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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-15 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.27(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.687(2)
_cell_length_b                   18.890(4)
_cell_length_c                   18.770(4)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1137
_cell_measurement_theta_min      2.4158
_cell_volume                     4100.7(15)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v3.0.26'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics
'DIAMOND 4 (H. Putz, K. Brandenburg, Crystal Impact GbR, Kreuzherrenstr. 102, 53227 Bonn, Germ'
_computing_publication_material
'WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50360
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.203
_diffrn_reflns_theta_min         2.193
_diffrn_source                   'I\mS Microfocus Source'
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         9097
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+2.5474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7716
_reflns_number_total             9097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04144c2.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703404--7703406.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703404
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.877
_exptl_absorpt_special_details
'Bruker: SADABS v2012/1, Bruker AXS Inc., Madison, Wisconsin, USA, 2012.'
_shelx_res_checksum              53014