Homo- and Heteropolymetallic Complexes of the Hybrid, Ambidentate N-Heterocyclic Carbene Ligand IMes-acac.
César, Vincent; Mallardo, Valentina; Nano, Adela; DePeter, Sadie F.; Bastin, Stéphanie; Sournia-Saquet, Alix; Maisse-François, Aline; Lugan, Noël; Bellemin-Laponnaz, Stéphane; ACS omega 3 (2018) 15582–15591; doi:10.1021/acsomega.8b02268

data_4516098
_publ_section_title
;
 Homo- and Heteropolymetallic Complexes of the Hybrid, Ambidentate
 N-Heterocyclic Carbene Ligand IMes-acac.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              15582
_journal_page_last               15591
_journal_paper_doi               10.1021/acsomega.8b02268
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         '2(C33 H40 Cl N2 O2 Ru),2(B F4), C H2 Cl2'
_chemical_formula_sum            'C67 H82 B2 Cl4 F8 N4 O4 Ru2'
_chemical_formula_weight         1524.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-08-31T14:06:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.951(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6530(5)
_cell_length_b                   19.2240(8)
_cell_length_c                   17.8020(8)
_cell_measurement_reflns_used    9473
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.30
_cell_measurement_wavelength     0.71073
_cell_volume                     3637.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and 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  0.0288
_diffrn_reflns_av_unetI/netI     0.0086
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            194510
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.64
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6623
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+7.9611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                6140
_reflns_number_total             6623
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ao8b02268_si_002.cif
_cod_data_source_block           vm161111_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4516098
_shelx_res_checksum              26781
_shelx_hkl_checksum              61563