Room temperature, solventless telomerization of isoprene with alcohols using (N-heterocyclic carbene)‒palladium catalysts
Maluenda, Irene; Chen, Ming-Tsz; Guest, Daniel; Mark Roe, S.; Turner, Michael L.; Navarro, Oscar; Catal. Sci. Technol. 5 (2015) 1447–; doi:10.1039/C5CY00058K

data_1518674
_publ_section_title
;
 Room temperature, solventless telomerization of isoprene with alcohols
 using (N-heterocyclic carbene)--palladium catalysts
;
_journal_issue                   3
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              1447
_journal_paper_doi               10.1039/C5CY00058K
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C75 H71 Cl2 N3 Pd'
_chemical_formula_sum            'C75 H71 Cl2 N3 Pd'
_chemical_formula_weight         1191.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-11-27 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                79.609(4)
_cell_angle_beta                 87.992(4)
_cell_angle_gamma                81.295(4)
_cell_formula_units_Z            2
_cell_length_a                   12.3155(7)
_cell_length_b                   15.9288(8)
_cell_length_c                   19.2346(10)
_cell_measurement_temperature    180(2)
_cell_volume                     3668.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12394
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         68.54
_diffrn_reflns_theta_min         6.73
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.4666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         12394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                9621
_reflns_number_total             12394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cy00058k2.cif
_cod_data_source_block           s3718pa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 1518674--1518675.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518674