Selective dehydrocoupling of phosphines by lithium chloride carbenoids.
Molitor, Sebastian; Becker, Julia; Gessner, Viktoria H.; Journal of the American Chemical Society 136 (2014) 15517–15520; doi:10.1021/ja509381w

data_4122824
_publ_section_title
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 Selective dehydrocoupling of phosphines by lithium chloride carbenoids.
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_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15517
_journal_page_last               15520
_journal_paper_doi               10.1021/ja509381w
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C28 H28 P2'
_chemical_formula_weight         426.44
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.631(2)
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_cell_formula_units_Z            2
_cell_length_a                   10.0080(7)
_cell_length_b                   9.9556(7)
_cell_length_c                   12.4143(9)
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_computing_cell_refinement       'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_data_collection       'SMART 5.622 (Bruker AXS, 2001)'
_computing_data_reduction        'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-CCD'
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_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.7093
_exptl_absorpt_correction_T_min  0.6115
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2008 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
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_refine_ls_number_reflns         2004
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_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^)+(0.0319P)^2^+0.8030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                1785
_reflns_number_total             2004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja509381w_si_004.cif
_cod_data_source_block           sad
_cod_depositor_comments
;Adding full bibliography for 4122822--4122824.cif.

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoclin' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4122824