Hydrotris[3-(1-naphthylpyrazol-1-yl)]borate and Hydrotris[3-(2-naphthylpyrazol-1-yl)]borate: Two Novel Homoscorpionate Ligands of Varying Coordination Behavior
A. L. Rheingold; L. M. Liable-Sands; S. Trofimenko; Inorganic Chemistry 40 (2001) 6509–6513; doi:10.1021/ic010751h

data_4320671
_publ_section_title
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 Hydrotris[3-(1-naphthylpyrazol-1-yl)]borate and
 Hydrotris[3-(2-naphthylpyrazol-1-yl)]borate: Two Novel Homoscorpionate
 Ligands of Varying Coordination Behavior
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6509
_journal_page_last               6513
_journal_paper_doi               10.1021/ic010751h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C48.75 H40.25 B2 Co N12.75 O0.75'
_chemical_formula_weight         897.11
_chemical_name_systematic
;

 ?

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_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                81.417(8)
_cell_angle_beta                 87.803(6)
_cell_angle_gamma                77.328(7)
_cell_formula_units_Z            4
_cell_length_a                   15.0520(10)
_cell_length_b                   15.477(2)
_cell_length_c                   19.618(2)
_cell_measurement_temperature    298(2)
_cell_volume                     4408.9(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10037
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.442
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.697
_refine_ls_goodness_of_fit_obs   1.974
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         9249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.697
_refine_ls_restrained_S_obs      1.974
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_obs          0.0701
_refine_ls_shift/esd_max         2.365
_refine_ls_shift/esd_mean        0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1563
_refine_ls_wR_factor_obs         0.1450
_reflns_number_observed          6173
_reflns_number_total             9250
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010751h_1.cif
_cod_data_source_block           trof32
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^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^)+(0.0300P)^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 
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_cod_database_code               4320671