Attachment of Sugar Phosphates and Nucleotide Derivatives to Pyrazolylborate-Zinc Units
Karl Weis; Michael Rombach; Heinrich Vahrenkamp; Inorganic Chemistry 37 (1998) 2470–2475; doi:10.1021/ic971403b

data_4322784
_publ_section_title
;
 Attachment of Sugar Phosphates and Nucleotide Derivatives to
 Pyrazolylborate-Zinc Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2470
_journal_page_last               2475
_journal_paper_doi               10.1021/ic971403b
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        Acetonitrile/Methanol/Dichlromethane
_chemical_formula_sum            'C50.5 H63 B N7 O8.5 P Zn'
_chemical_formula_weight         1011.23
_chemical_melting_point          162
_chemical_name_systematic
; 
Hydrotris(3-cumyl-5-methyl-pyrazole-1-yl)borato-zinc-phosphoricacid
-hydroxyacetonedimethylketale-p-nitrophenylester
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.569(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2213(13)
_cell_length_b                   13.7383(14)
_cell_length_c                   30.303(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5427.6(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 2-Theta'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10854
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.41
_diffrn_standards_interval_count 'ICR every 3600 s, OCR every 200 refl.'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      1.26
_exptl_crystal_description       isometric
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    Riding-Model
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         10627
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.116
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_obs          0.0713
_refine_ls_shift/esd_max         -0.077
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1209P)^2^+8.0280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2793
_refine_ls_wR_factor_obs         0.1890
_reflns_number_observed          5400
_reflns_number_total             10649
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971403b_1.cif
_cod_data_source_block           w30
_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 (79 times).

'_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 (121
time).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1209P)^2^+8.0280P] 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^)+(0.1209P)^2^+8.0280P] 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        5427.7(9)
_cod_original_formula_sum        'C50.50 H63 B N7 O8.50 P Zn'
_cod_database_code               4322784