CPh3 as a functional group in P-heterocyclic chemistry: elimination of HCPh3 in the reaction of P-CPh3 substituted Li/Cl phosphinidenoid complexes with Ph2C[double bond, length as m-dash]O.
García, C Murcia; Ferao, A. Espinosa; Schnakenburg, G.; Streubel, R.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2378–2385; doi:10.1039/c5dt04595a

data_7037936
_publ_section_title
;
 CPh3 as a functional group in P-heterocyclic chemistry: elimination of
 HCPh3 in the reaction of P-CPh3 substituted Li/Cl phosphinidenoid
 complexes with Ph2C[double bond, length as m-dash]O.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2378
_journal_page_last               2385
_journal_paper_doi               10.1039/c5dt04595a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C55 H34 Mo2 O12 P2, C4 H10 O'
_chemical_formula_sum            'C59 H44 Mo2 O13 P2'
_chemical_formula_weight         1214.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-10 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.99(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.286(8)
_cell_length_b                   18.409(9)
_cell_length_c                   23.093(10)
_cell_measurement_reflns_used    166
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      3.53
_cell_volume                     5481(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1524
_diffrn_reflns_av_sigmaI/netI    0.1594
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51069
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.8183
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         13213
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.788
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                7302
_reflns_number_total             13213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04595a2.cif
_cod_data_source_block           2546
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Integration' changed to
'integration' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037934--7037937.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7037936