Post-coordination backbone functionalization of an imidazol-2-ylidene and its application to synthesize heteropolymetallic complexes incorporating the ambidentate IMes(CO2(-)) ligand.
Valyaev, Dmitry A.; Uvarova, Marina A.; Grineva, Alina A.; César, Vincent; Nefedov, Sergei N.; Lugan, Noël; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11953–11957; doi:10.1039/c6dt02060g

data_7039731
_publ_section_title
;
 Post-coordination backbone functionalization of an imidazol-2-ylidene and
 its application to synthesize heteropolymetallic complexes incorporating
 the ambidentate IMes(CO2(-)) ligand.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11953
_journal_page_last               11957
_journal_paper_doi               10.1039/c6dt02060g
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C144 H134 Cu3 Mn4 N12 O20, 6(C2 H3 N)'
_chemical_formula_sum            'C156 H152 Cu3 Mn4 N18 O20'
_chemical_formula_weight         3009.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-05-08T20:34:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-05-20 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                104.502(2)
_cell_angle_beta                 102.667(2)
_cell_angle_gamma                101.546(2)
_cell_formula_units_Z            1
_cell_length_a                   13.3188(8)
_cell_length_b                   16.5533(9)
_cell_length_c                   17.9688(11)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      1.80
_cell_measurement_wavelength     0.71073
_cell_volume                     3603.0(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart / APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            150778
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.735
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1561
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.924
_refine_diff_density_min         -2.109
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         19080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+5.9118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1484
_reflns_Friedel_coverage         0
_reflns_number_gt                12333
_reflns_number_total             19080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02060g2.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
'Adding full bibliography for 7039730--7039732.cif.'
_cod_database_code               7039731