The novel metalloligand [Fe(bppd)3] (bppd = 1,3-bis(4-pyridyl)-1,3-propanedionate) for the crystal engineering of heterometallic coordination networks with different silver salts. Anionic control of the structures
Carlucci, Lucia; Ciani, Gianfranco; Proserpio, Davide M.; Visconti, Marco; CrystEngComm 13 (2011) 5891–; doi:10.1039/c1ce05520h

data_7206548
_publ_section_title
;
 The novel metalloligand [Fe(bppd)3] (bppd =
 1,3-bis(4-pyridyl)-1,3-propanedionate) for the crystal engineering of
 heterometallic coordination networks with different silver salts.
 Anionic control of the structures
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5891
_journal_paper_doi               10.1039/c1ce05520h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C152 H116 Ag5 Fe3 N18 O33 S5'
_chemical_formula_weight         3589.83
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   27.6841(11)
_cell_length_b                   27.6841(11)
_cell_length_c                   17.4801(14)
_cell_measurement_reflns_used    12741
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      2
_cell_volume                     11602.1(11)
_computing_molecular_graphics    TOPOS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_method       omega-scan
_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  0.1072
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            115880
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         0.85
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;(Sheldrick G.M.(1996),
SADABS University of Gottingen,Germany.)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal_prism
_exptl_crystal_F_000             3622
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.320
_refine_diff_density_max         5.351
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.429
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         7950
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.413
_refine_ls_R_factor_all          0.2368
_refine_ls_R_factor_gt           0.1667
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4550
_refine_ls_wR_factor_ref         0.4279
_reflns_number_gt                3903
_reflns_number_total             7950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05520h.txt
_cod_data_source_block           '[Fe(III)3L9Ag5](tosilate)5'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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-3c1
_cod_database_code               7206548