Redox and luminescent properties of robust and air-stable N-heterocyclic carbene group 4 metal complexes.
Romain, Charles; Choua, Sylvie; Collin, Jean-Paul; Heinrich, Martine; Bailly, Corinne; Karmazin-Brelot, Lydia; Bellemin-Laponnaz, Stéphane; Dagorne, Samuel; Inorganic chemistry 53 (2014) 7371–7376; doi:10.1021/ic500718y

data_4340045
_publ_section_title
;
 Redox and luminescent properties of robust and air-stable N-heterocyclic
 carbene group 4 metal complexes.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7371
_journal_page_last               7376
_journal_paper_doi               10.1021/ic500718y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C62 H88 Hf N4 O4'
_chemical_formula_sum            'C62 H88 Hf N4 O4'
_chemical_formula_weight         1131.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.934(3)
_cell_angle_beta                 101.302(3)
_cell_angle_gamma                102.785(3)
_cell_formula_units_Z            2
_cell_length_a                   14.026(2)
_cell_length_b                   15.162(2)
_cell_length_c                   17.507(2)
_cell_measurement_reflns_used    9415
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.61
_cell_volume                     3232.8(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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         ' sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49180
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.7892
_exptl_absorpt_correction_T_min  0.6363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
The residual electron density was assigned to one molecule of the
acetonitrile solvent [49/2= 24.5 e per asymmetric unit; one molecule
of CH3CN would give 22 e]. 
;
_refine_diff_density_max         14.044
_refine_diff_density_min         -3.101
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         18635
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1471P)^2^+16.7126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2285
_refine_ls_wR_factor_ref         0.2401
_reflns_number_gt                15112
_reflns_number_total             18635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic500718y_si_002.cif
_cod_data_source_block           rwcr110309
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340044--4340045.cif.

 Adding full bibliography for 4340044--4340045.cif.
;
_cod_original_cell_volume        3232.8(8)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4340045