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_7206544
_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            'C55 H59 Ag B F4 Fe N6 O10'
_chemical_formula_weight         1214.61
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.236(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.246(14)
_cell_length_b                   22.90(2)
_cell_length_c                   17.291(18)
_cell_measurement_reflns_used    2216
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     5214(9)
_computing_molecular_graphics    TOPOS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.889
_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  0.2382
_diffrn_reflns_av_sigmaI/netI    0.2230
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24643
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        3
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.47
_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    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.216
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5618
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.2417
_refine_ls_R_factor_gt           0.1194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1798P)^2^+73.8261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3881
_refine_ls_wR_factor_ref         0.3169
_reflns_number_gt                2298
_reflns_number_total             5618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05520h.txt
_cod_data_source_block           '[Fe(III)L3Ag](BF4)_4THF'
_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_cell_volume        5213(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7206544