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_7246552
_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         'C22 H36 Cl4 P2 Pd Sn2, 2(C4 H8 O)'
_chemical_formula_sum            'C30 H52 Cl4 O2 P2 Pd Sn2'
_chemical_formula_weight         992.23
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 101.435(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1277(7)
_cell_length_b                   11.2789(7)
_cell_length_c                   19.2577(9)
_cell_measurement_reflns_used    9393
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      36.34
_cell_measurement_theta_min      2.33
_cell_volume                     3859.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
;
SHELXL-2018/3 (Sheldrick, 2018),                                              
SHELXLe Rev 1000 (Huebschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            155905
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.361
_diffrn_reflns_theta_min         2.139
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6397
_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            orange
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         9372
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+4.2935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9122
_reflns_number_total             9372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra01384g2.cif
_cod_data_source_block           sh4254
_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      'C 2/c'
_cod_database_code               7246552
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.578
_shelx_estimated_absorpt_t_max   0.831
_shelx_res_checksum              27400