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_4340570
_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_absolute_configuration ad
_chemical_formula_sum            'C14 H19 Fe P'
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_chemical_name_systematic
;
 ?
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_space_group_IT_number           19
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_cell_formula_units_Z            4
_cell_length_a                   5.8656(3)
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_cell_measurement_temperature    130(2)
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        CrysAlisPro, Agilent Technologies,
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        CrysAlisPro, Agilent Technologies,
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        CrysAlisPro, Agilent Technologies,
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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
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 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
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_diffrn_orient_matrix_UB_11      -0.0182566
_diffrn_orient_matrix_UB_12      -0.0639251
_diffrn_orient_matrix_UB_13      0.013159
_diffrn_orient_matrix_UB_21      0.036342
_diffrn_orient_matrix_UB_22      -0.0318233
_diffrn_orient_matrix_UB_23      -0.0264763
_diffrn_orient_matrix_UB_31      0.1138804
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_diffrn_orient_matrix_UB_33      0.0105695
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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        CrysAlisPro, Agilent Technologies,
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        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin needles'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.4
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.564
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.515(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4014
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+0.3599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                3530
_reflns_number_total             4014
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic500316w_si_002.cif
_cod_data_source_block           compound_1_x1296fin
_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      P2(1)2(1)2(1)
_cod_database_code               4340570