Reactivity of a Tin(II) 1,3-Benzodi(thiophosphinoyl)methanediide Complex toward Gallium, Germanium, and Zinc Compounds
Yang, Yi-Fan; Ganguly, Rakesh; Li, Yongxin; So, Cheuk-Wai; Organometallics 32 (2013) 2643–; doi:10.1021/om400141j

data_4080724
_publ_section_title
;
 Reactivity of a Tin(II) 1,3-Benzodi(thiophosphinoyl)methanediide Complex
 toward Gallium, Germanium, and Zinc Compounds
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2643
_journal_paper_doi               10.1021/om400141j
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C46 H48 P4 S6 Sn2 Zn2'
_chemical_formula_sum            'C46 H48 P4 S6 Sn2 Zn2'
_chemical_formula_weight         1285.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.5380(10)
_cell_angle_beta                 69.7290(10)
_cell_angle_gamma                65.4820(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2102(2)
_cell_length_b                   10.9838(2)
_cell_length_c                   13.0334(3)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      2.04
_cell_volume                     1244.90(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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22815
_diffrn_reflns_theta_full        30.16
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  0.6764
_exptl_absorpt_correction_T_min  0.4842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         7319
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+0.7157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                6447
_reflns_number_total             7319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400141j_si_001.cif
_cod_data_source_block           scw342s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1244.91(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080724