Formation of the first monoanion and dianion of stannole
Saito, Masaichi; Haga, Ryuta; Yoshioka, Michikazu; Chemical Communications (Cambridge, United Kingdom)  (2002) 1002–1003; doi:10.1039/b200238h

data_7114523
_publ_section_title
;
 Formation of the first monoanion and dianion of stannole
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   9
_journal_name_full
'Chemical Communications (Cambridge, United Kingdom)'
_journal_page_first              1002
_journal_page_last               1003
_journal_paper_doi               10.1039/b200238h
_journal_year                    2002
_chemical_compound_source        'Yoshioka laboratory'
_chemical_formula_moiety         'C34 H25 Sn1 '
_chemical_formula_sum            'C34 H25 Sn'
_chemical_formula_weight         552.264
_chemical_name_systematic        'Bi(1,1-stannole) '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.642(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8790(5)
_cell_length_b                   9.7350(5)
_cell_length_c                   26.2920(13)
_cell_measurement_reflns_used    9632
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      1.64
_cell_volume                     2622.5(2)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'Mac Science DIP3000'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device       'Mac Science DIP3000'
_diffrn_measurement_method       IP
_diffrn_radiation_source         fine-focus
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9632
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w==1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                3413
_reflns_number_total             5655
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b200238h.txt
_cod_data_source_block           global
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C34 H25 Sn1 '
_cod_database_code               7114523