The odd association of a C(3h) trisamidinium cation and tosylate anion with a series of linear oxalate-bridged trinuclear heterometallic complexes.
Maxim, Catalin; Pardo, Emilio; Hosseini, Mir Wais; Ferlay, Sylvie; Train, Cyrille; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4704–4713; doi:10.1039/c3dt32770a

data_7022674
_publ_section_title
;
 The odd association of a C(3h) trisamidinium cation and tosylate anion
 with a series of linear oxalate-bridged trinuclear heterometallic
 complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4704
_journal_page_last               4713
_journal_paper_doi               10.1039/c3dt32770a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C58 H80 Co Fe2 N12 O40 S2'
_chemical_formula_weight         1820.09
_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                112.9760(10)
_cell_angle_beta                 92.716(7)
_cell_angle_gamma                94.762(8)
_cell_formula_units_Z            1
_cell_length_a                   8.8522(9)
_cell_length_b                   15.2760(8)
_cell_length_c                   15.5174(12)
_cell_measurement_reflns_used    173
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      2.5
_cell_volume                     1917.9(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  area-detector
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56080
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16113
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             943
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7115
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+3.2517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                4600
_reflns_number_total             7115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32770a.txt
_cod_data_source_block           cms277
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022674