Coordination Site SelectiveJanus HeadLigands†
Objartel, Ina; Pott, Nils A.; John, Michael; Stalke, Dietmar; Organometallics 29 (2010) 5670–; doi:10.1021/om1005885

data_4066715
_publ_contact_author             'Prof. Dr. D. Stalke'
_publ_section_title
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 Coordination Site SelectiveJanus HeadLigands&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5670
_journal_paper_doi               10.1021/om1005885
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C33.81 H58.81 N4 O0.81 P Si4 Sn2'
_chemical_formula_weight         914.90
_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                111.731(3)
_cell_angle_beta                 97.660(3)
_cell_angle_gamma                106.814(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2530(13)
_cell_length_b                   14.5630(19)
_cell_length_c                   16.547(3)
_cell_measurement_reflns_used    9332
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4515
_cell_measurement_theta_min      2.2215
_cell_volume                     2115.2(5)
_computing_cell_refinement       'SAINT V7.60A'
_computing_data_collection       'Apex2 v2009.3-0'
_computing_data_reduction        'SAINT V7.60A'
_computing_molecular_graphics    'XSHEll vers. 4.01'
_computing_publication_material  'XSHEll vers. 4.01'
_computing_structure_refinement  'SHELXL in SHELXTL Version 2008/4'
_computing_structure_solution    'SHELXS in SHELXTL Version 2008/4'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC quazar mirror optics'
_diffrn_radiation_source         'INCOATEC Mo micro source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            46392
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3881
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9329
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.091
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+1.2210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                8223
_reflns_number_total             9329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1005885_si_002.cif
_cod_data_source_block           p-1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2115.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066715