ScorpoPhos: a novel phosphine-nitrogen ligand containing a tris(pyrazolyl)borate ligand core
Kealey, Steven; Long, Nicholas J.; Miller, Philip W.; White, Andrew J. P.; Gee, Antony D.; Dalton Transactions  (2008) 2677–2679; doi:10.1039/b804608p

data_7004238
_publ_section_title
;
 ScorpoPhos: a novel phosphine-nitrogen ligand containing a
 tris(pyrazolyl)borate ligand core
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              2677
_journal_page_last               2679
_journal_paper_doi               10.1039/b804608p
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C66 H55 B N6 P3 Tl'
_chemical_formula_sum            'C66 H55 B N6 P3 Tl'
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_chemical_name_systematic
;
?
;
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_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         3.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablets
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.202
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_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 25653 Friedel pairs'
_refine_ls_abs_structure_Flack   0.1593(16)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     2095
_refine_ls_number_reflns         53602
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                42785
_reflns_number_total             53602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804608p.txt
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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        13150.1(3)
_cod_original_sg_symbol_H-M      P3
_cod_database_code               7004238