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_1516791
_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
'C60 H37 Cu Fe N11 O4 3+, 3(F6 P -), 4.5(C2 H3 N)'
_chemical_formula_sum            'C69 H50.5 Cu F18 Fe N15.5 O4 P3'
_chemical_formula_weight         1715.03
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                94.4451(12)
_cell_angle_beta                 91.6360(11)
_cell_angle_gamma                113.0082(14)
_cell_formula_units_Z            2
_cell_length_a                   14.9414(2)
_cell_length_b                   15.3956(2)
_cell_length_c                   18.3235(2)
_cell_measurement_reflns_used    20758
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.0550
_cell_measurement_theta_min      2.5360
_cell_volume                     3860.05(9)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_data_collection
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2013 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.840
_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  0.0330
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44801
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             1734
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' See _refine_special_details'
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         16211
_refine_ls_number_restraints     1021
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0643
_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^)+(0.1266P)^2^+1.64P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12223
_reflns_number_total             16211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc01025f2.cif
_cod_data_source_block           L32FeCu
_cod_depositor_comments
;Adding full bibliography for 1516783--1516791.cif.

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom & difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               1516791
_shelxl_version_number           2013-4
_shelx_res_checksum              1070