Insertion and C-C coupling processes in reactions of the unsaturated hydride [W2Cp2(H)(μ-PCy2)(CO)2] with alkynes.
Alvarez, M. Angeles; García, M Esther; García-Vivó, Daniel; Ruiz, Miguel A.; Vega, M. Fernanda; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5274–5289; doi:10.1039/c5dt04724b

data_7038506
_publ_section_title
;
 Insertion and C-C coupling processes in reactions of the unsaturated
 hydride [W2Cp2(H)(\m-PCy2)(CO)2] with alkynes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5274
_journal_page_last               5289
_journal_paper_doi               10.1039/c5dt04724b
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H41 O6 P W2'
_chemical_formula_sum            'C32 H41 O6 P W2'
_chemical_formula_weight         920.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-12-18 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                103.203(5)
_cell_angle_beta                 105.118(5)
_cell_angle_gamma                93.143(5)
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_cell_length_a                   11.744(5)
_cell_length_b                   15.106(5)
_cell_length_c                   19.242(5)
_cell_measurement_reflns_used    5939
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.415
_cell_measurement_wavelength     0.71073
_cell_volume                     3184.5(19)
_computing_cell_refinement       'BRUKER APEX'
_computing_data_collection       'BRUKER APEX'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            75626
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_exptl_absorpt_coefficient_mu    7.31
_exptl_absorpt_correction_T_max  0.6205
_exptl_absorpt_correction_T_min  0.4143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.92
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: petroleum ether and dichloromethane'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
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_platon_squeeze_details
;
;
_refine_diff_density_max         5.527
_refine_diff_density_min         -5.484
_refine_diff_density_rms         0.388
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_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     633
_refine_ls_number_reflns         13010
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1229P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                10356
_reflns_number_total             13010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04724b1.cif
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_monochromador' tag replaced with
'_diffrn_radiation_monochromator' tag as specified in the replacement
file
'/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038505--7038507.cif.
;
_cod_database_code               7038506
_platon_squeeze_void_probe_radius 1.20