Silver complexes of 1,1',3,3'-tetrakis(pyrazol-1-yl)propane: the “quadruple pyrazolyl embrace” as a supramolecular synthonElectronic supplementary information (ESI) available: two possible representations of the coordination sphere about Ag(2a) in 2·CH3CN. See http://www.rsc.org/suppdata/dt/b3/b301635h/
Reger, Daniel L.; Gardinier, James R.; Semeniuc, Radu F.; Smith, Mark D.; Dalton Transactions  (2003) 1712–; doi:10.1039/b301635h

data_7012824
_publ_section_title
;
 Silver complexes of 1,1',3,3'-tetrakis(pyrazol-1-yl)propane: the
 &#x201C;quadruple pyrazolyl embrace&#x201D; as a supramolecular
 synthonElectronic supplementary information (ESI) available: two
 possible representations of the coordination sphere about Ag(2a) in
 2&#x00B7;CH3CN. See http://www.rsc.org/suppdata/dt/b3/b301635h/
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1712
_journal_paper_doi               10.1039/b301635h
_journal_year                    2003
_chemical_formula_sum            'C32 H32 Ag2 F6 N16 O6 S2'
_chemical_formula_weight         1130.60
_chemical_name_systematic
; 
? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.8090(10)
_cell_angle_beta                 111.2290(10)
_cell_angle_gamma                107.9600(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8259(5)
_cell_length_b                   10.4688(5)
_cell_length_c                   12.3726(6)
_cell_measurement_reflns_used    7613
_cell_measurement_temperature    220.0(2)
_cell_measurement_theta_max      26.386
_cell_measurement_theta_min      2.404
_cell_volume                     1089.84(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220.0(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9992
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.7728
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                3544
_reflns_number_total             4444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301635h.txt
_cod_data_source_block           jg123iis
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012824