Synthesis and Characterization of Square-Planar Tetranuclear Silver and Gold Clusters Supported by a Pyrazole-Linked Bis(N-heterocyclic carbene) Ligand
Zhou, Yongbo; Chen, Wanzhi; Organometallics 26 (2007) 2742–; doi:10.1021/om070104j

data_4073135
_publ_section_title
;
 Synthesis and Characterization of Square-Planar Tetranuclear Silver and
 Gold Clusters Supported by a Pyrazole-Linked Bis(N-heterocyclic carbene)
 Ligand
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2742
_journal_paper_doi               10.1021/om070104j
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C28 H35 Ag4 F12 N12 O0.5 P2'
_chemical_formula_weight         1269.60
_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                66.041(11)
_cell_angle_beta                 71.700(12)
_cell_angle_gamma                86.735(12)
_cell_formula_units_Z            1
_cell_length_a                   8.535(7)
_cell_length_b                   11.568(10)
_cell_length_c                   13.079(11)
_cell_measurement_reflns_used    2593
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.017
_cell_measurement_theta_min      2.589
_cell_volume                     1116.7(16)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5843
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  0.5832
_exptl_absorpt_correction_T_min  0.4401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             621
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3889
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0531P)^2^+1.7203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                2846
_reflns_number_total             3889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070104jsi20070302_081932.cif
_cod_data_source_block           060423b
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1116.6(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073135