Extreme (10^9) acidification of adenine-NH2 in an open platinated nucleobase quartet. A pH switch with potential as a biological acid/base catalyst
Lüth, Marc S.; Willermann, Michael; Lippert, Bernhard; Chemical Communications  (2001) 2058–; doi:10.1039/b105395g

data_7114868
_publ_section_title
;
 Extreme (10^9) acidification of adenine-NH2 in an open platinated
 nucleobase quartet. A pH switch with potential as a biological acid/base
 catalyst
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2058
_journal_paper_doi               10.1039/b105395g
_journal_year                    2001
_chemical_formula_structural
tr,tr-{[(1-MeU)(CH3NH2)2Pt(N1-9-EtA-N7)Pt0.5(NH3)]}2(ClO4)4*4H2O
_chemical_formula_sum            'C14 H31 Cl2 N10 O12 Pt1.5'
_chemical_formula_weight         895.02
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 106.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.364(2)
_cell_length_b                   26.394(5)
_cell_length_c                   12.751(3)
_cell_measurement_reflns_used    10722
_cell_measurement_temperature    154(2)
_cell_measurement_theta_max      29.07
_cell_measurement_theta_min      2.27
_cell_volume                     2697.9(11)
_computing_cell_refinement       'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, Netherlands)'
_computing_data_reduction        'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS(VMS)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      154(2)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measurement_device       Enraf-Nonius-KappaCCD
_diffrn_measurement_method
;
360 frames via \w-rotation (\D\w\==1\%) and two times 70s per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_sigmaI/netI    0.1444
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10722
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    8.054
_exptl_absorpt_correction_T_max  0.4711
_exptl_absorpt_correction_T_min  0.1704
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_description       stick
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_exptl_crystal_size_min          0.11
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_refine_diff_density_min         -3.375
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5560
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_obs          0.0511
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1676
_refine_ls_wR_factor_obs         0.1191
_reflns_number_observed          3932
_reflns_number_total             5574
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b105395g.txt
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'refu' changed to 'refU'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w==1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2697.9(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C14 H31 Cl2 N10 O12 Pt1.50'
_cod_database_code               7114868