Reactions of Grignard Reagents with Tin-Corrole Complexes: Demetalation Strategy and σ-Methyl/Phenyl Complexes
Sinha, Woormileela; Kar, Sanjib; Organometallics 33 (2014) 6550–; doi:10.1021/om500861p

data_4084537
_publ_section_title
;
 Reactions of Grignard Reagents with Tin-Corrole Complexes: Demetalation
 Strategy and \s-Methyl/Phenyl Complexes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6550
_journal_paper_doi               10.1021/om500861p
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C49 H34 Cl2 N6 O3 Sn'
_chemical_formula_sum            'C49 H34 Cl2 N6 O3 Sn'
_chemical_formula_weight         944.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 89.862(5)
_cell_angle_gamma                89.919(5)
_cell_formula_units_Z            8
_cell_length_a                   9.9087(17)
_cell_length_b                   21.806(4)
_cell_length_c                   37.724(7)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.26
_cell_volume                     8136(3)
_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      100
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       47
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_diffrn_reflns_number            99267
_diffrn_reflns_theta_full        26.83
_diffrn_reflns_theta_max         26.83
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-type
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
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_refine_diff_density_max         1.043
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     2102
_refine_ls_number_reflns         33513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                12273
_reflns_number_total             33513
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om500861p_si_002.cif
_cod_data_source_block           s_kar_snw2c_phy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4084536--4084537.cif.
;
_cod_original_cell_volume        8135(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084537