Selectivity of sterically efficient [HB(pz)3]- and crowded [B(pz)4]- for first-series transition metals and Cd
Kitano, Tsuyoshi; Sohrin, Yoshiki; Hata, Yasuo; Kawakami, Hitoshi; Hori, Takeyoshi; Ueda, Kazumasa; Journal of the Chemical Society, Dalton Transactions  (2001) 3564–3571; doi:10.1039/b106006f

data_7010973
_publ_section_title
;
 Selectivity of sterically efficient [HB(pz)3]- and crowded [B(pz)4]-
 for first-series transition metals and Cd
;
_journal_coden_ASTM              JCSDAA
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3564
_journal_page_last               3571
_journal_paper_doi               10.1039/b106006f
_journal_year                    2001
_chemical_formula_sum            'C24 H24 B2 N16 Ni'
_chemical_formula_weight         616.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue May 2 15:22:17 2001'
_audit_creation_method           'from TEXRAY. INF file'
_cell_angle_alpha                95.60(1)
_cell_angle_beta                 102.47(1)
_cell_angle_gamma                99.91(1)
_cell_formula_units_Z            2
_cell_length_a                   12.041(2)
_cell_length_b                   12.285(2)
_cell_length_c                   9.723(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      38.5
_cell_volume                     1369.7(4)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR88
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01298
_diffrn_orient_matrix_UB_12      -0.06521
_diffrn_orient_matrix_UB_13      0.05107
_diffrn_orient_matrix_UB_21      -0.03963
_diffrn_orient_matrix_UB_22      0.02740
_diffrn_orient_matrix_UB_23      0.07302
_diffrn_orient_matrix_UB_31      -0.07611
_diffrn_orient_matrix_UB_32      -0.04430
_diffrn_orient_matrix_UB_33      -0.05810
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  Ni-filtered
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4304
_diffrn_reflns_reduction_process 'Lp correction applied'
_diffrn_reflns_theta_max         60.08
_diffrn_reflns_theta_min         3.69
_diffrn_standards_decay_%        -2.71
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   '\DF '
_exptl_crystal_colour            lilac
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             636.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       0.011(7)
_refine_ls_goodness_of_fit_obs   1.681
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     392
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0364
_refine_ls_shift/esd_max         0.1120
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063Fo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0559
_reflns_number_observed          3580
_reflns_number_total             4079
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b106006f.txt
_cod_data_source_block           '[B(pz)4]2Ni'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[?/fontfamily>s^2^(Fo) +
0.00063Fo^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[?/fontfamily>s^2^(Fo) + 0.00063Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

data name '_atom_type__scat_dispersion_real' was replaced with
'_atom_type_scat_dispersion_real' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

data name '_atom_type__scat_dispersion_imag' was replaced with
'_atom_type_scat_dispersion_imag' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7010973
_diffrn_reflns_av_sigmai_/neti   0.031
_refine_ls_shift/esd_min         0.0180