Heterogeneous catalysts based on supported Rh‒NHC complexes: synthesis of high molecular weight poly(silyl ether)s by catalytic hydrosilylation
Lázaro, Guillermo; Fernández-Alvarez, Francisco J.; Iglesias, Manuel; Horna, Cristina; Vispe, Eugenio; Sancho, Rodrigo; Lahoz, Fernando J.; Iglesias, Marta; Pérez-Torrente, Jesús J.; Oro, Luis A.; Catalysis Science & Technology 4 (2014) 62–; doi:10.1039/c3cy00598d

data_1513602
_publ_section_title
;
 Heterogeneous catalysts based on supported Rh--NHC complexes: synthesis
 of high molecular weight poly(silyl ether)s by catalytic hydrosilylation
;
_journal_issue                   1
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              62
_journal_paper_doi               10.1039/c3cy00598d
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C35 H58 Cl N2 O3 Rh Si, 0.5(C6 H14)'
_chemical_formula_sum            'C38 H65 Cl N2 O3 Rh Si'
_chemical_formula_weight         764.37
_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
_cell_angle_alpha                73.082(2)
_cell_angle_beta                 87.303(2)
_cell_angle_gamma                89.419(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2529(12)
_cell_length_b                   12.6020(15)
_cell_length_c                   16.390(2)
_cell_measurement_reflns_used    231
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.445
_cell_measurement_theta_min      2.334
_cell_volume                     2023.8(4)
_computing_cell_refinement
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction
'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  ENCIFER
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19266
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.9255
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.141
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         10794
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0827P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                8226
_reflns_number_total             10794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cy00598d.txt
_cod_data_source_block           compnd_2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1513602