(Diphenylphosphino)alkylaldehyde affords hydride- or alkyl-[(diphenylphosphino)alkylacyl]rhodium(iii) or (diphenylphosphino)alkylester complexes: theoretical and experimental diastereoselectivity.
Azpeitia, Susan; Barquín, Montserrat; Mendicute-Fierro, Claudio; Huertos, Miguel A.; Rodríguez-Diéguez, Antonio; Seco, Jose M.; San Sebastian, Eider; Ibarlucea, Lourdes; Garralda, María A; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3300–3313; doi:10.1039/c8dt04929g

data_7048853
_publ_section_title
;
 (Diphenylphosphino)alkylaldehyde affords hydride- or
 alkyl-[(diphenylphosphino)alkylacyl]rhodium(iii) or
 (diphenylphosphino)alkylester complexes: theoretical and experimental
 diastereoselectivity.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3300
_journal_page_last               3313
_journal_paper_doi               10.1039/c8dt04929g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C43 H44 Cl N O4 P Rh'
_chemical_formula_weight         808.12
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-13 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   21.2563(14)
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_cell_measurement_theta_min      2.22
_cell_volume                     3685.2(4)
_computing_cell_refinement       'Bruker Apex II'
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_computing_data_reduction        'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43008
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
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_diffrn_reflns_theta_max         28.527
_diffrn_reflns_theta_min         1.513
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1672
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_refine_diff_density_max         1.112
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_refine_ls_number_parameters     461
_refine_ls_number_reflns         8853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+3.0418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7559
_reflns_number_total             8853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04929g2.cif
_cod_data_source_block           Compound11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048850--7048854.cif.
;
_cod_database_code               7048853
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              8922