Pyrazolylborate-Zinc-Nucleobase-Complexes, 3:1 Base Pairing Studies
Dirk Badura; Heinrich Vahrenkamp; Inorganic Chemistry 41 (2002) 6020–6027; doi:10.1021/ic020279f

data_4318811
_publ_section_title
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 Pyrazolylborate-Zinc-Nucleobase-Complexes, 3:1 Base Pairing Studies
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6020
_journal_page_last               6027
_journal_paper_doi               10.1021/ic020279f
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C58 H72 B N17 O2 Zn'
_chemical_formula_weight         1115.51
_chemical_name_common            Tp(PM)Zn-C-(9-iBu-G)
_chemical_name_systematic
;
Hydrotrsi(3-cumyl-5methyl-pyrazol-1-yl)borato-zinc-cytosinate-9-isobutylguanine
;
_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                69.272(3)
_cell_angle_beta                 86.903(4)
_cell_angle_gamma                66.340(3)
_cell_formula_units_Z            2
_cell_length_a                   13.446(3)
_cell_length_b                   14.944(3)
_cell_length_c                   17.532(4)
_cell_measurement_temperature    453(2)
_cell_volume                     3001.9(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      453(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26898
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13536
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                10269
_reflns_number_total             13536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020279f_1.cif
_cod_data_source_block           gc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4318811