Ligand dynamics and protonation preferences of Rh and Ir complexes bearing an almost, but not quite, pendent base.
Morrow, T. J.; Christman, W. E.; Williams, J. Z.; Arulsamy, N.; Goroncy, A.; Hulley, E. B.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2670–2682; doi:10.1039/c7dt04259k

data_7045327
_publ_section_title
;
 Ligand dynamics and protonation preferences of Rh and Ir complexes
 bearing an almost, but not quite, pendent base.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2670
_journal_page_last               2682
_journal_paper_doi               10.1039/c7dt04259k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C15 H17 N3'
_chemical_formula_sum            'C15 H17 N3'
_chemical_formula_weight         239.31
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-04 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                95.602(1)
_cell_angle_beta                 98.361(1)
_cell_angle_gamma                109.356(1)
_cell_formula_units_Z            4
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_cell_length_b                   9.1641(1)
_cell_length_c                   17.4698(2)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.55
_cell_measurement_theta_min      2.39
_cell_volume                     1298.40(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0283
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39882
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.139
_diffrn_reflns_theta_min         2.385
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.7063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT'
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_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
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_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0700P)^2^+0.2036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7292
_reflns_number_total             9857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04259k2.cif
_cod_data_source_block           TM01
_cod_depositor_comments
'Adding full bibliography for 7045326--7045328.cif.'
_cod_database_code               7045327
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2745