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_7048199
_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         'C76 H100 Ag2 N8, 2(F6 P), 5(C2 H3 N)'
_chemical_formula_sum            'C86 H115 Ag2 F12 N13 P2'
_chemical_formula_weight         1836.58
_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   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                94.7901(5)
_cell_angle_beta                 99.9807(5)
_cell_angle_gamma                100.9198(5)
_cell_formula_units_Z            1
_cell_length_a                   11.8752(2)
_cell_length_b                   12.8426(2)
_cell_length_c                   15.1054(2)
_cell_measurement_reflns_used    9390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.45
_cell_volume                     2211.58(6)
_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 0.999
_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  0.0212
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73017
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         1.780
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS-2016/2, Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       Prism
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.179
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         10113
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+1.3216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9750
_reflns_number_total             10113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04181d2.cif
_cod_data_source_block           mo_083AMS17_0m
_cod_depositor_comments
'Adding full bibliography for 7048197--7048200.cif.'
_cod_database_code               7048199
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              1546