Complex Formation of Isocytosine Tautomers with PdII and PtII
Deepali Gupta; Markus Huelsekopf; Marta Morell Cerdà; Ralf Ludwig; Bernhard Lippert; Inorganic Chemistry 43 (2004) 3386–3393; doi:10.1021/ic0353965

data_4311051
_publ_contact_author_address
;
Anorganische Chemie
Universit\"at Dortmund
Otto-Hahn-Str. 6
44227 Dortmund
Germany
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_publ_contact_author_email       bernhard.lippert@uni-dortmund.de
_publ_contact_author_fax         '+49 231 755 3797'
_publ_contact_author_name        'Lippert, Bernhard'
_publ_contact_author_phone       '+49 231 755 3840'
_publ_section_title
;
 Complex Formation of Isocytosine Tautomers with PdII and PtII
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3386
_journal_page_last               3393
_journal_paper_doi               10.1021/ic0353965
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C8 H18 N8 O7 Pd'
_chemical_formula_sum            'C8 H18 N8 O7 Pd'
_chemical_formula_weight         444.7
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-12-10T15:32:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                65.80(3)
_cell_angle_beta                 87.08(3)
_cell_angle_gamma                74.07(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6310(13)
_cell_length_b                   10.651(2)
_cell_length_c                   12.214(2)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.2
_cell_volume                     754.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16233
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.2
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.7832
_exptl_absorpt_correction_T_min  0.4185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Brucker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.588
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+0.5067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                3242
_reflns_number_total             3463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0353965si20040413_091656.cif
_cod_data_source_block           sad2276
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 
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_cod_database_code               4311051