An Unprecedented Coordination Mode of the Tris(pyrazolyl)methane Donor Set in {[Ph2(O)POCH2C(pz)3Ag]2(THF)2}(BF4)2: κ2-κ1 Bimetallic, Nσ/Nπ Chelating
Daniel L. Reger; Radu F. Semeniuc; Burjor Captain; Mark D. Smith; Inorganic Chemistry 44 (2005) 2995–2997; doi:10.1021/ic0501162

data_4308854
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mail.chem.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name
;
Professor Daniel L. Reger
;
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
An Unprecedented Coordination Mode of the Tris(pyrazolyl)methane Donor Set
in {[Ph2(O)POCH2C(pz)3Ag]2(THF)2}(BF4)2: \k2-\k1 Bimetallic,
N\s/N\p Chelating
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2995
_journal_page_last               2997
_journal_paper_doi               10.1021/ic0501162
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
;
C46 H42 Ag2 N12 O4 P2, 2(C4 H8 O), 2(B F4)
;
_chemical_formula_sum            'C54 H58 Ag2 B2 F8 N12 O6 P2'
_chemical_formula_weight         1422.42
_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                109.1080(10)
_cell_angle_beta                 98.4090(10)
_cell_angle_gamma                102.7470(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9754(8)
_cell_length_b                   11.4045(8)
_cell_length_c                   12.9314(9)
_cell_measurement_reflns_used    8191
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.352
_cell_measurement_theta_min      2.347
_cell_volume                     1449.22(18)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13216
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0502P)^2^+1.3895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                5283
_reflns_number_total             5923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0501162si20050124_053835.cif
_cod_data_source_block           rs4001s
_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_database_code               4308854