Amphiphilic polymeric nanoreactors containing Rh(i)–NHC complexes for the aqueous biphasic hydrogenation of alkenes
Sambou, Sasaline Salomon; Hromov, Roman; Ruzhylo, Illia; Wang, Hui; Allandrieu, Audrey; Sabatier, Cassandra; Coppel, Yannick; Daran, Jean-Claude; Gayet, Florence; Labande, Agnès; Manoury, Eric; Poli, Rinaldo; Catalysis Science & Technology 11 (2021) 6811–6824; doi:10.1039/D1CY00554E

data_1564635
_publ_section_title
;
 Amphiphilic polymeric nanoreactors containing Rh(i)--NHC complexes for
 the aqueous biphasic hydrogenation of alkenes
;
_journal_issue                   20
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              6811
_journal_page_last               6824
_journal_paper_doi               10.1039/D1CY00554E
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C21 H26 Cl N2 Rh'
_chemical_formula_sum            'C21 H26 Cl N2 Rh'
_chemical_formula_weight         444.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-02-14 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.181(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4856(3)
_cell_length_b                   10.6263(2)
_cell_length_c                   15.2385(4)
_cell_measurement_reflns_used    4988
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      61.69
_cell_measurement_theta_min      3.58
_cell_volume                     2001.20(8)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2014)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXt (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1978
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9274
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        61.200
_diffrn_reflns_theta_max         61.163
_diffrn_reflns_theta_min         4.290
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro (Rigaku Oxford Diffraction, 2016)

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       platelet
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+0.6790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                2764
_reflns_number_total             3054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cy00554e2.cif
_cod_data_source_block           SA25
_cod_depositor_comments
'Adding full bibliography for 1564635--1564636.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564635
_shelx_estimated_absorpt_t_min   0.106
_shelx_estimated_absorpt_t_max   0.686
_shelx_res_checksum              28918