Design, characterization, and X-ray structure of an interlocked dinuclear chair-like metallomacrocycle: [Fe(II)2(3,5-bis(2,2':6',2''-terpyridin-4'-phen-3-yl)toluene)2][4PF6-].
Eryazici, Ibrahim; Wang, Pingshan; Moorefield, Charles N.; Panzer, Matthew; Durmus, Semih; Shreiner, Carol D.; Newkome, George R.; Dalton transactions (Cambridge, England : 2003)  (2007) 626–628; doi:10.1039/b616014j

data_7005064
_publ_section_title
;
 Design, characterization, and X-ray structure of an interlocked
 dinuclear chair-like metallomacrocycle:
 [Fe(II)2(3,5-bis(2,2':6',2''-terpyridin-4'-phen-3-yl)toluene)2][4PF6-].
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              626
_journal_page_last               628
_journal_paper_doi               10.1039/b616014j
_journal_year                    2007
_chemical_formula_moiety
'C98 H68 Fe2 N12, 2(C10 H4 O8), 4(C2 H3 N), 6(O)'
_chemical_formula_sum            'C126 H88 Fe2 N16 O22'
_chemical_formula_weight         2289.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                96.396(2)
_cell_angle_beta                 98.395(2)
_cell_angle_gamma                98.598(2)
_cell_formula_units_Z            1
_cell_length_a                   13.6606(17)
_cell_length_b                   14.6604(18)
_cell_length_c                   15.2850(19)
_cell_measurement_reflns_used    5950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.21
_cell_volume                     2966.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25244
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_correction_T_min  0.8561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         12817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+0.3435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                10037
_reflns_number_total             12817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616014j.txt
_cod_data_source_block           mp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7005064