RhIII and IrIII complexes bearing NNO-heteroscorpionates and their application in catalytic transfer hydrogenation
Cerón-Castelán, Jesus E.; Salazar-Pereda, Veronica; González-Montiel, Simplicio; Mendoza-Espinosa, Daniel; Castro-Osma, José A.; López-Santos, Laura; Gómez-Bonilla, Manuel A.; Sandoval-Chavez, Cesar I.; New Journal of Chemistry 46 (2022) 19841–19847; doi:10.1039/D2NJ02704F

data_7061926
_publ_section_title
;
 RhIII and IrIII complexes bearing NNO-heteroscorpionates and their
 application in catalytic transfer hydrogenation
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19841
_journal_page_last               19847
_journal_paper_doi               10.1039/D2NJ02704F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C19 H24 Cl3 N4 O Rh, C H4 O'
_chemical_formula_sum            'C20 H28 Cl3 N4 O2 Rh'
_chemical_formula_weight         565.734
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2022-09-08
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.07.25 svn.r36e0af09 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-09-21 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                88.110(6)
_cell_angle_beta                 86.549(5)
_cell_angle_gamma                75.125(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9834(4)
_cell_length_b                   9.9561(7)
_cell_length_c                   14.3414(11)
_cell_measurement_reflns_used    18215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8320
_cell_measurement_theta_min      3.5630
_cell_volume                     1237.25(14)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.8862
_diffrn_measurement_device_type  Atlas
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.8862
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21804
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.8862
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             574.921
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.9714
_refine_diff_density_min         -0.9469
_refine_diff_density_rms         0.1877
_refine_ls_d_res_high            0.7184
_refine_ls_d_res_low             6.7822
_refine_ls_goodness_of_fit_ref   1.0248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6190
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.0244
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.0268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4101
_reflns_number_total             6190
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj02704f2.cif
_cod_data_source_block           dm-58
_cod_depositor_comments
'Adding full bibliography for 7061925--7061926.cif.'
_cod_database_code               7061926
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C3-O1 \\sim C3a-O1a
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C3, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O1(0.5) H1(0.5) C3(0.5) H3a(0.5) H3b(0.5) H3c(0.5) O1a(0.5)
 H1a(0.5) C3a(0.5) H3aa(0.5) H3ab(0.5) H3ac(0.5) H3a(0.5) H3b(0.5) H3c(0.5)
 H3aa(0.5) H3ab(0.5) H3ac(0.5) H3d(0.5) H1a(0.5) H3d(0.5) H3d(0.5) H1(0.5)
5.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00E(H00E)
5.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N)
5.c Idealised Me refined as rotating group:
 C00L(H00b,H00d,H00f), C00P(H00h,H00i,H00l), C00Q(H00o,H00p,H00q), C00R(H00r,
 H00s,H00t), C00S(H00u,H00v,H00w), C3(H3a,H3b,H3c), C3a(H3aa,H3ab,H3ac)
5.d Idealised tetrahedral OH refined as rotating group:
 O1a(H1a), O1(H1), O005(H005)
;
_olex2_submission_special_instructions 'No special instructions were received'