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_7048198
_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         'C32 H40 N4, 2(Br), 2(H2 O)'
_chemical_formula_sum            'C32 H44 Br2 N4 O2'
_chemical_formula_weight         676.53
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 106.6518(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.91973(9)
_cell_length_b                   37.0804(5)
_cell_length_c                   11.65888(13)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.68
_cell_volume                     3280.24(7)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45779
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         1.904
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    2.505
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS-2016/2, Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7503
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0239P)^2^+2.7856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6736
_reflns_number_total             7503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04181d2.cif
_cod_data_source_block           mo_028ASM17_0m
_cod_depositor_comments
'Adding full bibliography for 7048197--7048200.cif.'
_cod_database_code               7048198
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.504
_shelx_estimated_absorpt_t_max   0.656
_shelx_res_checksum              92216