Phosphanyl-substituted tin half-sandwich complexes
Müller, Carsten; Schu, Justin; Morgenstern, Bernd; Zimmer, Michael; Schmidtmann, Marc; Schäfer, André; RSC Advances 13 (2023) 10249–10253; doi:10.1039/D3RA01384G

data_7246553
_publ_section_title
;
 Phosphanyl-substituted tin half-sandwich complexes
;
_journal_issue                   15
_journal_name_full               'RSC Advances'
_journal_page_first              10249
_journal_page_last               10253
_journal_paper_doi               10.1039/D3RA01384G
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety
'2(C16 Al F36 O4), C22 H36 Ag Cl P2 Sn2, 2(C7 H8)'
_chemical_formula_sum            'C68 H52 Ag Al2 Cl F72 O8 P2 Sn2'
_chemical_formula_weight         2861.69
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-15 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.9170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6726(5)
_cell_length_b                   30.0339(11)
_cell_length_c                   22.3253(6)
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      2.47
_cell_volume                     9802.0(6)
_computing_cell_refinement       'SAINT  (Bruker, 2019)'
_computing_data_collection       'APEX 3 (Bruker, 2019)'
_computing_data_reduction        'SAINT  (Bruker, 2019)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement
;
SHELXL-2018/3 (Sheldrick, 2015),                                              
SHELXLe Rev 1000 (Huebschle et al., 2011)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS D8 Venture, Photon II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            194671
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.944
_diffrn_source                   'INCOATEC I\^A?S microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_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    1.939
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.093
_refine_diff_density_max         1.512
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2177
_refine_ls_number_reflns         21626
_refine_ls_number_restraints     10019
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0637
_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^)+(0.1049P)^2^+34.8847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17374
_reflns_number_total             21626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra01384g2.cif
_cod_data_source_block           sh4491_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246553
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.750
_shelx_estimated_absorpt_t_max   0.915
_shelx_res_checksum              42592