(<i>N</i>-Pyrrolidinecarbodithioato-<i>S</i>,<i>S</i>')bis(triphenylphosphine)silver(I)
Othman, A. H.; Fun, H.-K.; Sivakumar, K.; Acta Crystallographica Section C 52 (1996) 843–845; doi:10.1107/S0108270195014806

data_2004786
_publ_section_title
(<i>N</i>-Pyrrolidinecarbodithioato-<i>S</i>,<i>S</i>')bis(triphenylphosphine)silver(I)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              843
_journal_page_last               845
_journal_paper_doi               10.1107/S0108270195014806
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ag (C5 H8 N1 S2)(C18 H15 P1)2]'
_chemical_formula_sum            'C41 H38 Ag N P2 S2'
_chemical_formula_weight         778.65
_chemical_name_systematic
;
Pyrrolidinedithiocarbamatobis(triphenylphosphine)silver(I).
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 93.630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0400(10)
_cell_length_b                   10.2220(10)
_cell_length_c                   25.699(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     3680.8(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material
'SHELXL93. Geometric calculations: PARST (Nardelli, 1983b)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'direct methods SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10421
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.534
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_obs          0.0410
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0688P)^2^ + 0.6219P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1763
_refine_ls_wR_factor_obs         0.1111
_reflns_number_observed          6459
_reflns_number_total             8396
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1228.cif
_cod_data_source_block           aho4
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004786