The Heterotrimetallic Linear Complex Tetraethylammonium Dibromo-2κ^2^<i>Br</i>-tetra-μ-sulfido-1:2κ^4^<i>S</i>;1:3κ^4^<i>S</i>-bis(triphenylphosphine-3κ<i>P</i>)-2-iron-3-silver-1-tungsten, [Et~4~N][Br~2~FeS~2~WS~2~Ag(PPh~3~)~2~]
Lin, P.; Huang, Q.; Sheng, T.; Wu, X.; Acta Crystallographica Section C 52 (1996) 27–29; doi:10.1107/S0108270195009723

data_2004404
_publ_section_title
;The Heterotrimetallic Linear Complex Tetraethylammonium
 Dibromo-2\k^2^<i>Br</i>-tetra-\m-sulfido-1:2\k^4^<i>S</i>;1:3\k^4^<i>S</i>-bis(triphenylphosphine-3\k<i>P</i>)-2-iron-3-silver-1-tungsten,
 [Et~4~N][Br~2~FeS~2~WS~2~Ag(PPh~3~)~2~]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              27
_journal_page_last               29
_journal_paper_doi               10.1107/S0108270195009723
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C36 H30 Ag Br2 Fe P2 S4 W , C8 H20 N'
_chemical_formula_sum            'C44 H50 Ag Br2 Fe N P2 S4 W'
_chemical_formula_weight         1290.48
_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_type_scat_source           IntTabIV
_cell_angle_alpha                104.91(3)
_cell_angle_beta                 94.72(3)
_cell_angle_gamma                101.19(2)
_cell_formula_units_Z            2
_cell_length_a                   13.527(4)
_cell_length_b                   15.592(5)
_cell_length_c                   12.429(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      3
_cell_volume                     2460.7(17)
_computing_cell_refinement       CONTROL
_computing_data_collection
'CONTROL (Molecular Structure Corporation, 1988)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    MolEN
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9054
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.93
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.39
_refine_diff_density_min         -0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6474
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^)+(0.020F~o~)^2^+1.00]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          6474
_reflns_number_total             8647
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1045.cif
_cod_data_source_block           kh1045a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(F~o~^2^)+(0.020F~o~)^2^+1.00]' 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~o~^2^)+(0.020F~o~)^2^+1.00]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2460.8
_cod_database_code               2004404