Association Patterns of Platinated Purine Nucleobases in Metal-Modified Pairs and Triples
Michael Roitzsch; Irene B. Rother; Michael Willermann; Andrea Erxleben; Burkhard Costisella; Bernhard Lippert; Inorganic Chemistry 41 (2002) 5946–5953; doi:10.1021/ic020403v

data_4318834
_publ_contact_author_address
; Universitaet Dortmund
   Fachbereich Chemie, ACIII
   Otto-Hahn-Str. 6
   D-44221 Dortmund
   Germany
;
_publ_contact_author_email       lippert@pop.uni-dortmund.de
_publ_contact_author_fax         +49(0)231-7553797
_publ_contact_author_name        'Prof. Dr. B. Lippert'
_publ_contact_author_phone       +49(0)231-7553840
_publ_section_title
;
 Association Patterns of Platinated Purine Nucleobases in Metal-Modified
 Pairs and Triples
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5946
_journal_page_last               5953
_journal_paper_doi               10.1021/ic020403v
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C13 H26 Cl2 N12 O11 Pt'
_chemical_formula_weight         792.45
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 98.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.399(10)
_cell_length_b                   8.0800(16)
_cell_length_c                   13.853(3)
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_cell_measurement_temperature    293(2)
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_cell_volume                     5243.3(19)
_computing_cell_refinement
'Denzo, Scalepack (Z. Otwinowski, W. Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, The Netherlands)'
_computing_data_reduction
'Denzo, Scalepack (Z. Otwinowski, W. Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL PLUS'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  SHELXL-97
_computing_structure_solution
'Siemens SHELXTL Ver. 5.01, (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       profile-fitted
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10760
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    5.632
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3104
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.000091(14)
_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   0.855
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.244
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0087P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                3994
_reflns_number_total             6122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020403v_2.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_author_mail' replaced with
'_publ_contact_author_email' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        5243.3(18)
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