Construction of hexanuclear macrocycles by a coupling strategy from polyfunctionalized bis(terpyridines)
Eryazici, Ibrahim; Newkome, George R.; New Journal of Chemistry 33 (2009) 345–; doi:10.1039/b811607e

data_7051599
_publ_section_title
;
 Construction of hexanuclear macrocycles by a coupling strategy from
 polyfunctionalized bis(terpyridines)
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              345
_journal_paper_doi               10.1039/b811607e
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C54 H44 I2 N6 O8 Ru, 2(F6 P), (C2 H3 N)'
_chemical_formula_sum            'C56 H47 F12 I2 N7 O8 P2 Ru'
_chemical_formula_weight         1590.84
_chemical_name_common
;
(Ru(4'-(4-Iodophenyl)-4,4''-di(ethoxycarbonyl)-2,2';6',2''-
terpyridine))2) ((PF6)2)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3505(12)
_cell_length_b                   14.4204(12)
_cell_length_c                   33.419(3)
_cell_measurement_reflns_used    5684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.31
_cell_volume                     6915.7(10)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            60158
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack (1983), 7200 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         16295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                13035
_reflns_number_total             16295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811607e.txt
_cod_data_source_block           mp
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6915.8(10)
_cod_original_sg_symbol_H-M      'P2(1)2(1)2(1) '
_cod_database_code               7051599