Pyrazolylborate-Zinc Complexes of RNA Precursors and Analogues Thereof
Michael Ruf; Karl Weis; Heinrich Vahrenkamp; Inorganic Chemistry 36 (1997) 2130–2137; doi:10.1021/ic961379m

data_4323428
_publ_section_title
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 Pyrazolylborate-Zinc Complexes of RNA Precursors and Analogues Thereof
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2130
_journal_page_last               2137
_journal_paper_doi               10.1021/ic961379m
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        Methanol\Dichloromethane
_chemical_formula_sum            'C46.5 H59 B N10 O4.5 Zn'
_chemical_formula_weight         906.23
_chemical_name_common            Tp(Cum,Me)Zn-Xanthinate
_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
_cell_angle_alpha                84.40(3)
_cell_angle_beta                 71.16(3)
_cell_angle_gamma                80.96(3)
_cell_formula_units_Z            2
_cell_length_a                   11.434(2)
_cell_length_b                   14.179(3)
_cell_length_c                   15.399(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2330.5(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Nonius-Turbo-CAD4
_diffrn_measurement_method       Omega-2Theta
_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  0.2320
_diffrn_reflns_av_sigmaI/netI    0.4019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6787
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_interval_count 'ICR every 3600s, OCR every 200 refl'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      1.25
_exptl_crystal_description       'isometric prism'
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.503
_refine_ls_restrained_S_obs      1.185
_refine_ls_R_factor_all          0.3272
_refine_ls_R_factor_obs          0.0836
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3880
_refine_ls_wR_factor_obs         0.1869
_reflns_number_observed          2591
_reflns_number_total             6478
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961379m_4.cif
_cod_data_source_block           xan
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (71 time).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (107
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1143P)^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^)+(0.1143P)^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        2330.5(8)
_cod_database_code               4323428