Cyclic Trimer versus Head-Tail Dimer in Metal-Nucleobase Complexes: Importance of Relative Orientation (Syn,Anti) of the Metal Entities and Relevance as a Metallaazacrown Compound
Wei-Zheng Shen; Deepali Gupta; Bernhard Lippert; Inorganic Chemistry 44 (2005) 8249–8258; doi:10.1021/ic050255j

data_4309921
_publ_section_title
;
Cyclic Trimer versus Head-Tail Dimer in Metal-Nucleobase Complexes:
Importance of Relative Orientation (Syn,Anti) of the Metal Entities and
Relevance as a Metallaazacrown Compound
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8249
_journal_page_last               8258
_journal_paper_doi               10.1021/ic050255j
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C33 H77 Cl3 N15 O20.50 Pd3'
_chemical_formula_sum            'C33 H77 Cl3 N15 O20.5 Pd3'
_chemical_formula_weight         1426.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2005-07-12T19:57:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.22(3)
_cell_angle_beta                 86.87(3)
_cell_angle_gamma                65.56(3)
_cell_formula_units_Z            2
_cell_length_a                   12.621(3)
_cell_length_b                   13.074(3)
_cell_length_c                   19.722(4)
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3.05
_cell_volume                     2898.6(14)
_computing_cell_refinement
;
        DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
        DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.114
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42043
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.9171
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.005
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         11366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.151
_reflns_number_gt                6349
_reflns_number_total             11366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050255jsi20050719_093737_1.cif
_cod_data_source_block           2496
_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_cell_volume        2898.6(11)
_cod_original_formula_sum        'C33 H77 Cl3 N15 O20.50 Pd3'
_cod_database_code               4309921