cis-Tach based pentadecadentate ligands as building blocks in the synthesis of FeIII and PdII coordination clusters
Newton, Graham N.; Cooper, Geoffrey J. T.; Schuch, Dominik; Shiga, Takuya; Khanra, Sumit; Long, De-Liang; Oshio, Hiroki; Cronin, Leroy; Dalton Transactions  (2009) 1549–1553; doi:10.1039/b815200d

data_7000618
_publ_section_title
;
 cis-Tach based pentadecadentate ligands as building blocks in the
 synthesis of FeIII and PdII coordination clusters
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1549
_journal_page_last               1553
_journal_paper_doi               10.1039/b815200d
_journal_year                    2009
_chemical_formula_moiety         '6(Na +), (C36 H42 N6 O24 Pd3 3-), 20(H2 O)'
_chemical_formula_sum            'C36 H82 N6 Na6 O44 Pd3'
_chemical_formula_weight         1760.22
_chemical_name_common            'Compound ds121'
_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                76.923(1)
_cell_angle_beta                 84.969(1)
_cell_angle_gamma                81.665(1)
_cell_formula_units_Z            2
_cell_length_a                   11.0988(2)
_cell_length_b                   12.1253(2)
_cell_length_c                   25.4032(5)
_cell_measurement_reflns_used    79305
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.51
_cell_volume                     3289.49(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42117
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.8616
_exptl_absorpt_correction_T_min  0.8616
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.42
_refine_diff_density_min         -0.65
_refine_diff_density_rms         0.15
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         11929
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0551P)^2^+34.1462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                9815
_reflns_number_total             11929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815200d.txt
_cod_data_source_block           ds121
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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               7000618