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_7012823
_publ_section_title
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 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            'C36 H41 Ag3 N22 O9'
_chemical_formula_weight         1249.52
_chemical_name_systematic
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? 
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_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                 94.9640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7230(15)
_cell_length_b                   14.9693(10)
_cell_length_c                   14.8892(10)
_cell_measurement_reflns_used    6032
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      25.022
_cell_measurement_theta_min      2.232
_cell_volume                     4823.5(6)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16502
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_T_max  0.5816
_exptl_absorpt_correction_T_min  0.3502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0544P)^2^+5.5958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                3561
_reflns_number_total             4259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301635h.txt
_cod_data_source_block           jg143iis
_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 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012823