Electrochemical and Photophysical Properties of a Series of Group-14 Metalloles
Justin Ferman; Joseph P. Kakareka; Wim T. Klooster; Jerome L. Mullin; Joseph Quattrucci; John S. Ricci; Henry J. Tracy; William J. Vining; Scott Wallace; Inorganic Chemistry 38 (1999) 2464–2472; doi:10.1021/ic980662d

data_4321981
_publ_contact_author
;     Tracy, Henry J.
      Department of Chemistry
      University of Southern Maine
      P.O. Box 9300
      Portland, ME 04104-9300
;
_publ_contact_author_email       tracy@usm.maine.edu
_publ_contact_author_fax         '207 780 5607'
_publ_contact_author_phone       '207 780 4425'
_publ_section_title
;
 Electrochemical and Photophysical Properties of a Series of Group-14
 Metalloles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2464
_journal_page_last               2472
_journal_paper_doi               10.1021/ic980662d
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C40 H30 Sn'
_chemical_formula_weight         629.38
_chemical_name_systematic
;
1,1-diphenyl-2,3,4,5-tetraphenylstannole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.91(1)
_cell_angle_beta                 106.33(1)
_cell_angle_gamma                77.80(1)
_cell_formula_units_Z            2
_cell_length_a                   10.353(2)
_cell_length_b                   16.679(2)
_cell_length_c                   9.482(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      17
_cell_measurement_theta_min      13
_cell_volume                     1524.7(4)
_computing_cell_refinement       local
_computing_data_collection       local
_computing_data_reduction        local
_computing_structure_refinement  POP
_computing_structure_solution    MULTAN
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5571
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      yes
_exptl_crystal_density_method    calculated
_refine_diff_density_max         0.5
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     490
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(s^2(F)+0.0004F^2)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          3491
_reflns_number_total             5143
_reflns_observed_criterion       >3\s
_cod_data_source_file            ic980662d.cif
_cod_data_source_block           hank
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(s^2(F)+0.0004F^2)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(s^2(F)+0.0004F^2)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1524.8(4)
_cod_original_formula_sum        'H30 C40 Sn'
_cod_database_code               4321981