The Polymeric Cluster Compound [(tmenH~2~).(W~2~Ag~2~S~8~).(tmen).(H~2~O)]~<i>n~</i> (tmen = <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylethylenediamine)
Huang, Q.; Wu, X.; Sheng, T.; Wang, Q.; Acta Crystallographica Section C 52 (1996) 29–31; doi:10.1107/S0108270195009000

data_2004379
_publ_section_title
;
 The Polymeric Cluster Compound
 [(tmenH~2~).(W~2~Ag~2~S~8~).(tmen).(H~2~O)]~<i>n~</i> (tmen =
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylethylenediamine)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              29
_journal_page_last               31
_journal_paper_doi               10.1107/S0108270195009000
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H36 Ag2 N4 O S8 W2'
_chemical_formula_structural     'C6 H16 N2 , C6 H18 N2 , H2 O , Ag2 S8 W2'
_chemical_formula_sum            'C12 H36 Ag2 N4 O S8 W2'
_chemical_formula_weight         1092.40
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.641(4)
_cell_length_b                   21.921(4)
_cell_length_c                   16.298(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      3
_cell_volume                     3059.5(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2979
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4.2
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.45
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   'empirical, \DF (Walker & Stuart, 1983)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    2.37
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         '1.55 (adjacent to metal atoms)'
_refine_diff_density_min         '-0.77 (adjacent to metal atoms)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1151
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.33
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)^2^+(0.010F~o~)^2^+1.000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1151
_reflns_number_total             2780
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fg1066.cif
_cod_data_source_block           fg1066a
_cod_depositor_comments
;
Added _atom_site_occupancy to
the atoms loop to complete the structure as from the reference

Luca Lutterotti  3/5/2013

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(F~o~)^2^+(0.010F~o~)^2^+1.000]' 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^+(0.010F~o~)^2^+1.000]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_cell_volume        3059.7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004379