Di-μ-thiocyanato-bis[bis(tri-<i>p</i>-tolylphosphine)silver(I)] acetonitrile disolvate
Venter, Gertruida J. S.; Meijboom, Reinout; Roodt, Andreas; Acta Crystallographica Section E 63 (2007) m3076–m3077; doi:10.1107/S1600536807058837

data_2216539
_publ_section_title
;
 Di-\m-thiocyanato-bis[bis(tri-<i>p</i>-tolylphosphine)silver(I)]
 acetonitrile disolvate
;
_journal_coeditor_code           HG2355
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3076
_journal_page_last               m3077
_journal_paper_doi               10.1107/S1600536807058837
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag2 (N C S)2 (C21 H21 P)4], 2C2 H3 N'
_chemical_formula_moiety         'C86 H84 Ag2 N2 P4 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C90 H90 Ag2 N4 P4 S2'
_chemical_formula_weight         1631.49
_chemical_name_systematic
;
Di-\m-thiocyanato-bis[bis(tri-<i>p</i>-tolylphosphine)silver(I)]
acetonitrile disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.839(3)
_cell_angle_beta                 69.345(2)
_cell_angle_gamma                72.833(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8842(5)
_cell_length_b                   13.8418(7)
_cell_length_c                   15.4048(8)
_cell_measurement_reflns_used    5879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.28
_cell_volume                     2049.11(18)
_computing_cell_refinement       'Saint-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41388
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.8914
_exptl_absorpt_correction_T_min  0.7664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         10186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+1.0074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                7349
_reflns_number_total             10186
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hg2355.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2216539
_cod_database_fobs_code          2216539