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_7206543
_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            'C39 H27 Fe N6 O6'
_chemical_formula_weight         731.52
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                90.00
_cell_formula_units_Z            12
_cell_length_a                   35.923(6)
_cell_length_b                   20.557(3)
_cell_length_c                   16.968(3)
_cell_measurement_reflns_used    7509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      2
_cell_volume                     12530(4)
_computing_molecular_graphics    TOPOS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1134
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            95789
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        9
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.816509
_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    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4524
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         6573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0989
_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^)+(0.1756P)^2^+33.8207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2938
_refine_ls_wR_factor_ref         0.2650
_reflns_number_gt                5039
_reflns_number_total             6573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05520h.txt
_cod_data_source_block           Fe(III)L3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pbcn
_cod_database_code               7206543