Rhodium Diamidobenzene Complexes: A Tale of Different Substituents on the Diamidobenzene Ligand
Suhr, Simon; Walter, Robert Richerd Marten; Beerhues, Julia; Albold, Uta; Sarkar, Biprajit; Chemical Science  (2022) –; doi:10.1039/D2SC03227A

data_1567320
_publ_section_title
;
 Rhodium Diamidobenzene Complexes: A Tale of Different Substituents on the
 Diamidobenzene Ligand
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03227A
_journal_year                    2022
_chemical_formula_moiety
'0.5(C18 H25 Cl N2 O4 Rh S2), 0.5(C20 H30 Co), 0.5(C2 H3 N)'
_chemical_formula_sum            'C20 H29 Cl0.5 Co0.5 N1.5 O2 Rh0.5 S'
_chemical_formula_weight         453.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-06-07 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.040(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5006(4)
_cell_length_b                   26.1082(11)
_cell_length_c                   17.1121(8)
_cell_measurement_reflns_used    7661
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      28.332
_cell_measurement_theta_min      1.449
_cell_volume                     4135.1(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48602
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         1.449
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile, diethyl ether'
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.156
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+9.0375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7661
_reflns_number_total             10303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03227a2.cif
_cod_data_source_block           sar245
_cod_original_formula_sum        'C20 H29 Cl0.50 Co0.50 N1.50 O2 Rh0.50 S'
_cod_database_code               1567320
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.731
_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
2.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00O(H00O), C00Q(H00Q), C00V(H00V)
2.b Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C00Z(H00D,H00E,H00F), C011(H01P,H01Q,H01R), C012(H01S,
 H01T,H01U), C013(H01A,H01B,H01C), C014(H01V,H01W,H01X), C015(H01Y,H,HA),
 C016(H01Z,HB,HC), C017(H01D,H01E,H01F), C018(H01G,H01H,H01I), C019(H01J,H01K,
 H01L), C01A(H5,HD,HE), C01B(H01M,H01N,H01O), C01C(H01,HF,HG), C01D(H1,HH,HI),
 C01E(H2,HJ,HK), C01F(H3,HL,HM), C01G(H4,HN,HO)
;
_shelx_res_checksum              12823
_shelx_hkl_checksum              16057
_olex2_submission_special_instructions 'No special instructions were received'