Synthesis and Structure of Dinuclear Silver(I) and Palladium(II) Complexes of 2,7-Bis(methylene)naphthalene-Bridged Bis-N-Heterocyclic Carbene Ligands
Saito, Shinichi; Saika, Mitsuya; Yamasaki, Ryu; Azumaya, Isao; Masu, Hyuma; Organometallics 30 (2011) 1366–; doi:10.1021/om1008583

data_4063694
_publ_section_title
;
 Synthesis and Structure of Dinuclear Silver(I) and Palladium(II)
 Complexes of 2,7-Bis(methylene)naphthalene-Bridged Bis-N-Heterocyclic
 Carbene Ligands
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1366
_journal_paper_doi               10.1021/om1008583
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C84 H96 Ag2 N8, 4(C4 H8 O), 2(F6 P)'
_chemical_formula_sum            'C100 H128 Ag2 F12 N8 O4 P2'
_chemical_formula_weight         2011.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.873(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.397(8)
_cell_length_b                   26.722(17)
_cell_length_c                   16.620(11)
_cell_measurement_reflns_used    1521
_cell_measurement_temperature    90
_cell_measurement_theta_max      17.19
_cell_measurement_theta_min      2.37
_cell_volume                     5269(6)
_computing_cell_refinement       'Smart (Bruker AXS)'
_computing_data_collection       'Smart '
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker ApexII CCD area detector'
_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  0.1255
_diffrn_reflns_av_sigmaI/netI    0.2320
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28076
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.8710
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.912
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         11637
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0826
_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^)+(0.0755P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                4603
_reflns_number_total             11637
_reflns_threshold_expression     >2sigma
_cod_data_source_file            om1008583_si_002.cif
_cod_data_source_block           a0701261mas(6a)
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2(1) / c   '
_cod_database_code               4063694