The Polymeric Cluster Complex {[(CH~3~CH~2~)~3~NH][WAgS~4~].(DMF)}~<i>n~</i>
Huang, Q.; Wu, X.; Wang, Q.; Sheng, T.; Acta Crystallographica Section C 52 (1996) 795–797; doi:10.1107/S0108270195013758

data_2004718
_publ_section_title
;
 The Polymeric Cluster Complex
 {[(CH~3~CH~2~)~3~NH][WAgS~4~].(DMF)}~<i>n~</i>
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              795
_journal_page_last               797
_journal_paper_doi               10.1107/S0108270195013758
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C9 H23 Ag1 N2 O1 S4 W1'
_chemical_formula_sum            'C9 H23 Ag N2 O S4 W'
_chemical_formula_weight         595.27
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           IntTabIV
_audit_creation_method           from_GCIF_by_our_laboratory
_cell_angle_alpha                90
_cell_angle_beta                 94.42(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.964(3)
_cell_length_b                   27.04(2)
_cell_length_c                   11.376(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      6
_cell_volume                     1829.1(19)
_computing_cell_refinement       CONTROL
_computing_data_collection
'CONTROL (Molecular Structure Corporation, 1988)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'GCIF, local program'
_computing_structure_refinement  'MolEN LSFM'
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1656
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.91
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   'empirical DIFABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.16
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         '1.19 (ghost of Ag atom)'
_refine_diff_density_min         -0.46
_refine_ls_abs_structure_details
;
The structure and its enantiomorph were refined with full-matrix least
squares, respectively; and the absolute configuration was assigned to one
with the better of two sets of agreement factors (R, wR and GOF).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.11
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1044
_refine_ls_R_factor_obs          0.0448
_refine_ls_shift/esd_max         0.0140
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.020F)^2^ + 1.0 - F]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0498
_reflns_number_observed          1044
_reflns_number_total             1656
_reflns_observed_criterion       refl_observed_if_I_>3.0_sigma(I)
_cod_data_source_file            de1020.cif
_cod_data_source_block           hq572
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + (0.020F)^2^ +
1.0 - F]' 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) + (0.020F)^2^ + 1.0 - F]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1829(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C9 H23 Ag1 N2 O1 S4 W1'
_cod_database_code               2004718