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_4340569
_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 H18 Cl Fe P'
_chemical_formula_weight         308.55
_chemical_name_systematic
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 ?
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_length_a                   10.4546(2)
_cell_length_b                   7.73350(10)
_cell_length_c                   17.1879(3)
_cell_measurement_reflns_used    7982
_cell_measurement_temperature    130(2)
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
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        CrysAlisPro, Oxford Diffraction Ltd.,
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        CrysAlisPro, Oxford Diffraction Ltd.,
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_computing_molecular_graphics
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 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
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_computing_publication_material
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 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
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_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'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0213464
_diffrn_orient_matrix_UB_12      -0.085331
_diffrn_orient_matrix_UB_13      -0.0066126
_diffrn_orient_matrix_UB_21      -0.0026838
_diffrn_orient_matrix_UB_22      -0.0195536
_diffrn_orient_matrix_UB_23      0.0401121
_diffrn_orient_matrix_UB_31      -0.0647037
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_diffrn_orient_matrix_UB_33      -0.0081255
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0303
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_diffrn_reflns_number            17123
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_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  1
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        CrysAlisPro, Oxford Diffraction Ltd.,
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        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0332P)^2^+0.4788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.069
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                3638
_reflns_number_total             4208
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic500316w_si_002.cif
_cod_data_source_block           compound_1a_x1224fin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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)/n
_cod_database_code               4340569