Bis(tetraphenylphosphonium) (μ-tetrathiotungstenio-κ^4^<i>S</i>,<i>S</i>':<i>S</i>'':<i>S</i>''')bis[(cyano-κ<i>C</i>)cuprate](2‒) acetonitrile solvate monohydrate
Qiao, Shan-Bao; Jiao, Chang-Mei; Xu, Qing-Feng; Zhang, Yong; Li, Bao-Long; Lang, Jian-Ping; Acta Crystallographica Section C 59 (2003) m465–m466; doi:10.1107/S0108270103022078

data_2013653
_publ_section_title
;Bis(tetraphenylphosphonium)
 (\m-tetrathiotungstenio-\k^4^<i>S</i>,<i>S</i>':<i>S</i>'':<i>S</i>''')bis[(cyano-\k<i>C</i>)cuprate](2--)
 acetonitrile solvate monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m465
_journal_page_last               m466
_journal_paper_doi               10.1107/S0108270103022078
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'(C24 H20 P)2 [Cu2 W S4 (C N)2], C2 H3 N, H2 O'
_chemical_formula_moiety
'2C24 H20 P 1+, C2 Cu2 N2 S4 W 2-, C2 H3 N, H2 O'
_chemical_formula_sum            'C52 H45 Cu2 N3 O P2 S4 W'
_chemical_formula_weight         1229.07
_chemical_name_systematic
;
Bis(tetraphenylphosphonium)
(\m-tetrathiotungstenio-\k^4^S,S':S'':S''')bis[(cyano-\kC)cuprate](2-)
acetonitrile solvate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.922(9)
_cell_angle_beta                 76.449(9)
_cell_angle_gamma                77.159(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6193(2)
_cell_length_b                   12.7441(10)
_cell_length_c                   20.7526(3)
_cell_measurement_reflns_used    6823
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     2574.1(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193.15
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25798
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.312
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.835
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         11567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0435P)^2^+3.3249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                10551
_reflns_number_total             11796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ln1179.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_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2013653
_cod_database_fobs_code          2013653