2,6-Bis(diphenylphosphino)pyridine-Bridged Hetero-Polynuclear Complexes Consolidated by Fe\ρightarrowM (M = Ag, Hg) Dative Bonding
Hai-Bin Song; Zheng-Zhi Zhang; Thomas C. W. Mak; Inorganic Chemistry 40 (2001) 5928–5933; doi:10.1021/ic010426u

data_4320474
_publ_section_title
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 2,6-Bis(diphenylphosphino)pyridine-Bridged Hetero-Polynuclear Complexes
 Consolidated by Fe\\rightarrowM (M = Ag, Hg) Dative Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5928
_journal_page_last               5933
_journal_paper_doi               10.1021/ic010426u
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C78 H62 Fe4 Hg4 N2 O14 P4'
_chemical_formula_weight         2400.94
_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                 111.445(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.606(2)
_cell_length_b                   14.677(2)
_cell_length_c                   18.830(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4014.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.1224
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26906
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    8.461
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.000008(12)
_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   0.774
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.774
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0123P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                5032
_reflns_number_total             9689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010426u_4.cif
_cod_data_source_block           CPD4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4320474