γ-Modification of poly[(<i>N</i>,<i>N</i>-diethyldithiocarbamato)silver(I)]
Yan-Wei Song; Zhan Yu; Qian-Feng Zhang; Acta Crystallographica Section C 62 (2006) m214–m216; doi:10.1107/S0108270106006688

data_2015321
_publ_section_title
;
 \g-Modification of
 poly[(<i>N</i>,<i>N</i>-diethyldithiocarbamato)silver(I)]
;
_journal_coeditor_code           OB3001
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m214
_journal_page_last               m216
_journal_paper_doi               10.1107/S0108270106006688
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ag3 (C5 H10 N S2)3]'
_chemical_formula_moiety         'C15 H30 Ag3 N3 S6'
_chemical_formula_sum            'C15 H30 Ag3 N3 S6'
_chemical_formula_weight         768.45
_chemical_name_systematic
;
<i>catena</i>-poly[[trisilver(I)-di-\m~3~-N,N-diethyldithiocarbamato-
3'\k<i>S</i>:1\k<i>S</i>':2\k<i>S</i>;1\k<i>S</i>:2\k<i>S</i>':3\k<i>S</i>-
\m~4~-N,N-diethyldithiocarbamato-
2\k<i>S</i>:3\k^2^<i>S</i>,<i>S</i>':1'\k<i>S</i>']
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.138(4)
_cell_length_b                   9.5890(19)
_cell_length_c                   14.245(3)
_cell_measurement_reflns_used    2887
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      18.26
_cell_measurement_theta_min      2.33
_cell_volume                     2389.8(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7241
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.966
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.592
_refine_diff_density_min         -0.971
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+2.307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                2506
_reflns_number_total             2853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob3001.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2389.8(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2015321