Structure of [As(C~6~H~5~)~4~]~2~[Sn{Se~2~C=C(CN)~2~}~3~]
Gruss, D.; Hummel, H.-U.; Acta Crystallographica Section C 49 (1993) 1307–1309; doi:10.1107/S0108270192012812

data_2001512
_publ_section_title
;
 Structure of [As(C~6~H~5~)~4~]~2~[Sn{Se~2~C=C(CN)~2~}~3~]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1307
_journal_page_last               1309
_journal_paper_doi               10.1107/S0108270192012812
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '2(C24 H20 As),C12 N6 Se6 Sn'
_chemical_formula_sum            'C60 H40 As2 N6 Se6 Sn'
_chemical_formula_weight         1587.30
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                102.40(2)
_cell_angle_beta                 105.45(2)
_cell_angle_gamma                113.53(2)
_cell_formula_units_Z            2
_cell_length_a                   14.581(9)
_cell_length_b                   14.620(10)
_cell_length_c                   16.880(10)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     2963(3)
_computing_cell_refinement       PWCOM
_computing_data_collection       'PWCOM (Gomm, 1992)'
_computing_data_reduction        'Xtal3.0 ADDREF, SORTRF (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965); SCHAKAL (Keller, 1988)'
_computing_publication_material  'Xtal3.0 BONDLA, CIFIO'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_measurement_device       Huber
_diffrn_measurement_method
;Lehman-Larsen profile analysis; \q scan width (1.0 + 0.20tan\q)\%; \q
scan rate 0.8\% min^-1^
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7099
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5505
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    5.230
_exptl_absorpt_correction_T_max  1.150
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.257
_refine_ls_goodness_of_fit_obs   1.712
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     455
_refine_ls_number_reflns         4572
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.231
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          4572
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            sh1016.cif
_cod_data_source_block           sh1016_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^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)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2001512