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_7010974
_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 Cu N16'
_chemical_formula_weight         621.73
_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 15:23:00 2001'
_audit_creation_method           'from TEXRAY. INF file'
_cell_angle_alpha                90.19(1)
_cell_angle_beta                 101.749(9)
_cell_angle_gamma                78.812(10)
_cell_formula_units_Z            2
_cell_length_a                   12.030(1)
_cell_length_b                   12.516(2)
_cell_length_c                   9.567(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      39.4
_cell_measurement_theta_min      35.1
_cell_volume                     1382.5(3)
_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    SHELXS86
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.07197
_diffrn_orient_matrix_UB_12      -0.02635
_diffrn_orient_matrix_UB_13      0.00757
_diffrn_orient_matrix_UB_21      -0.03188
_diffrn_orient_matrix_UB_22      0.01827
_diffrn_orient_matrix_UB_23      -0.10392
_diffrn_orient_matrix_UB_31      0.03614
_diffrn_orient_matrix_UB_32      -0.07493
_diffrn_orient_matrix_UB_33      -0.02362
_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  0.031
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3923
_diffrn_reflns_reduction_process 'Lp correction applied'
_diffrn_reflns_theta_max         60.04
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        -1.31
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   '\y scans '
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             638.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       0.042(6)
_refine_ls_goodness_of_fit_obs   1.585
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     392
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0395
_refine_ls_shift/esd_max         0.0486
_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         0.0557
_reflns_number_observed          3103
_reflns_number_total             3727
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b106006f.txt
_cod_data_source_block           '[B(pz)4]2Cu'
_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               7010974
_diffrn_reflns_av_sigmai_/neti   0.042
_refine_ls_shift/esd_min         0.0082