Catalytic isomerization‒hydroformylation of olefins by rhodium salicylaldimine pre-catalysts
Sekoto, Pamela N.; Magengenene, Tseliso M.; Matsinha, Leah C.; Tia, Richard; Darkwa, James; Makhubela, Banothile C. E.; New Journal of Chemistry 44 (2020) 8751–8762; doi:10.1039/D0NJ01970D

data_7059556
_publ_section_title
;
 Catalytic isomerization--hydroformylation of olefins by rhodium
 salicylaldimine pre-catalysts
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8751
_journal_page_last               8762
_journal_paper_doi               10.1039/D0NJ01970D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C22 N O3 Rh, C1.5 O'
_chemical_formula_sum            'C20 H0 N O3 Rh'
_chemical_formula_weight         405.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_date             2019-02-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-08 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.150(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.913(5)
_cell_length_b                   6.9331(9)
_cell_length_c                   16.006(2)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.99
_cell_volume                     4113.0(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         2.604
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.0656
_exptl_absorpt_correction_T_min  0.0402
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0567 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.6128.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.111
_refine_diff_density_max         3.506
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          1.485
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+21.4520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4285
_reflns_number_total             5139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01970d1.cif
_cod_data_source_block           mo_17ca_bm_tse_c3_0ma
_cod_depositor_comments
;Adding full bibliography for 7059556.cif.

 Adding full bibliography for 7059556.cif.
;
_cod_original_cell_volume        4112.9(9)
_cod_database_code               7059556
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.773
_olex2_refinement_description
;
;
_shelx_res_checksum              65508
_olex2_submission_special_instructions 'No special instructions were received'