Sterically Bulky Tris(triazolyl)borate Ligands as Water-Soluble Analogues of Tris(pyrazolyl)borate
Finith E. Jernigan; Nathan A. Sieracki; Michael T. Taylor; Aaron S. Jenkins; Sharon E. Engel; Brittany W. Rowe; Fernando A. Jové; Glenn P. A. Yap; Elizabeth T. Papish; Gregory M. Ferrence; Inorganic Chemistry 46 (2007) 360–362; doi:10.1021/ic061828a

data_4307285
_publ_section_title
;
Sterically Bulky Tris(triazolyl)borate Ligands as Water-Soluble Analogues
of Tris(pyrazolyl)borate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              360
_journal_page_last               362
_journal_paper_doi               10.1021/ic061828a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C23 H42 B N9 O3 Zn'
_chemical_formula_weight         568.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.764(4)
_cell_length_b                   33.236(7)
_cell_length_c                   9.820(3)
_cell_measurement_reflns_used    803
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.37
_cell_volume                     2897.3(17)
_computing_cell_refinement       'SHELXTL, Sheldrick (2001)'
_computing_data_collection       'SMART, Bruker (2002)'
_computing_data_reduction        'SHELXTL, Sheldrick (2001)'
_computing_molecular_graphics    'SHELXTL, Sheldrick (2001)'
_computing_publication_material  'SHELXTL, Sheldrick (2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       \w
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16204
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_correction_T_min  0.8565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.355
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1543P)^2^+11.3258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2353
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                5054
_reflns_number_total             6052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061828asi20060925_042208.cif
_cod_data_source_block           lizp010
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2897.2(15)
_cod_database_code               4307285