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_4320672
_publ_section_title
;
 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 H38 B2 Co N12'
_chemical_formula_weight         863.45
_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                 90.6450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.01740(10)
_cell_length_b                   13.7697(2)
_cell_length_c                   18.3586(2)
_cell_measurement_temperature    228(2)
_cell_volume                     4301.60(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      228(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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17450
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.450
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.183
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         9134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.183
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         -0.967
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1200
_refine_ls_wR_factor_obs         0.1076
_reflns_number_observed          5742
_reflns_number_total             9134
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010751h_2.cif
_cod_data_source_block           trof33
_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^)+(0.0400P)^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^)+(0.0400P)^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               4320672