Linear bilateral extended 2,2′:6′,2′′-terpyridine ligands, their coordination complexes and heterometallic supramolecular networks
Veliks, Janis; Tseng, Jui-Chang; Arias, Karla I.; Weisshar, Florian; Linden, Anthony; Siegel, Jay S.; Chem. Sci. 5 (2014) 4317–; doi:10.1039/C4SC01025F

data_1516786
_publ_section_title
;
 Linear bilateral extended
 2,2&#x2032;:6&#x2032;,2&#x2032;&#x2032;-terpyridine ligands, their
 coordination complexes and heterometallic supramolecular networks
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              4317
_journal_paper_doi               10.1039/C4SC01025F
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety
'C62 H38 Fe N6 O4 2+, 2(F6 P -), 2(C4 H10 O), C2 H3 N'
_chemical_formula_sum            'C72 H61 F12 Fe N7 O6 P2'
_chemical_formula_weight         1466.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             13-Mar-2012
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.4100(10)
_cell_angle_beta                 107.925(2)
_cell_angle_gamma                94.1310(10)
_cell_formula_units_Z            2
_cell_length_a                   14.2809(2)
_cell_length_b                   15.6419(2)
_cell_length_c                   17.7181(3)
_cell_measurement_reflns_used    24625
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      28.3572
_cell_measurement_theta_min      2.1253
_cell_volume                     3669.16(11)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_data_collection
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56199
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.35.19 (Agilent Technologies, 2011)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_platon_squeeze_details
; It was estimated from peaks that the void contains 4 diethyl ether 
and 2 MeCN molecules, which gives 212 e.
;
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         15842
_refine_ls_number_restraints     1014
_refine_ls_restrained_S_all      1.441
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+3.3631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                12449
_reflns_number_total             15843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc01025f2.cif
_cod_data_source_block           L1FePF6
_cod_depositor_comments
'Adding full bibliography for 1516783--1516791.cif.'
_cod_original_cell_volume        3669.16(9)
_cod_database_code               1516786