Metalation behavior of a bis-saturated NHC ligand with a flexible m-xylyl linker.
Quezada-Miriel, Magdalena; Ochoa-Sanfelice, J Rubén; Mendoza-Tellez, Sebastian; Martinez-Otero, Diego; Asay, Matthew; Dalton transactions (Cambridge, England : 2003) 47 (2018) 17382–17391; doi:10.1039/c8dt04181d

data_7048197
_publ_section_title
;
 Metalation behavior of a bis-saturated NHC ligand with a flexible m-xylyl
 linker.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17382
_journal_page_last               17391
_journal_paper_doi               10.1039/c8dt04181d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C48 H62 Cl2 Ir2 N4, C2 H3 N'
_chemical_formula_sum            'C50 H65 Cl2 Ir2 N5'
_chemical_formula_weight         1191.37
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-22 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.0523(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.1877(7)
_cell_length_b                   14.2540(3)
_cell_length_c                   11.8552(3)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.84
_cell_measurement_theta_min      3.47
_cell_volume                     4762.5(2)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41917
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.835
_diffrn_reflns_theta_min         3.475
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    11.984
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.115
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+16.7306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4556
_reflns_number_total             4606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04181d2.cif
_cod_data_source_block           163ASM18_2C2c
_cod_depositor_comments
'Adding full bibliography for 7048197--7048200.cif.'
_cod_database_code               7048197
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.291
_shelx_estimated_absorpt_t_max   0.339
_shelx_res_checksum              78658