Cross-dehydrocoupling: A Novel Synthetic Route to P-B-P-B Chains.
Pandey, Souvik; Lönnecke, Peter; Hey-Hawkins, Evamarie; Inorganic chemistry 53 (2014) 8242–8249; doi:10.1021/ic500316w

data_4340571
_publ_section_title
;
 Cross-dehydrocoupling: A Novel Synthetic Route to P-B-P-B Chains.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8242
_journal_page_last               8249
_journal_paper_doi               10.1021/ic500316w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C14 H22 B Fe P'
_chemical_formula_weight         287.95
_chemical_name_systematic
;
 ?
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_symmetry_space_group_name_Hall  '-P 2ac 2n'
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_cell_length_b                   10.85950(10)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
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        CrysAlisPro, Agilent Technologies,
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        CrysAlisPro, Agilent Technologies,
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        (compiled May 16 2011,17:55:39)
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_computing_molecular_graphics
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 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
 SHELXS-97
 Program for Crystal Structure Analysis (Release 97-2)
 G. M. Sheldrick, Instit\"ut f\"ur Anorganische Chemie der Universit\"at,
 Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.012309
_diffrn_orient_matrix_UB_12      -0.0554841
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_diffrn_orient_matrix_UB_21      0.0516698
_diffrn_orient_matrix_UB_22      -0.0030797
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_diffrn_orient_matrix_UB_31      0.0141714
_diffrn_orient_matrix_UB_32      -0.0368915
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_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_coefficient_mu    1.096
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;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.4
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_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.057
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+1.8793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                2262
_reflns_number_total             2384
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic500316w_si_002.cif
_cod_data_source_block           compound_2_x1353fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340569--4340577.cif.
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4340571