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_4340044
_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 N4 O4 Zr'
_chemical_formula_sum            'C62 H88 N4 O4 Zr'
_chemical_formula_weight         1044.58
_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                111.0450(10)
_cell_angle_beta                 101.1460(10)
_cell_angle_gamma                102.7400(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9953(9)
_cell_length_b                   15.1289(9)
_cell_length_c                   17.5243(11)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.32
_cell_volume                     3222.8(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47030
_diffrn_reflns_theta_full        29.08
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_correction_T_min  0.9386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
The residual electron density was assigned to one molecule of the
acetonitrile solvent [47/2= 23.5 e per asymmetric unit; one molecule
of CH3CN would give 22 e]. 
;
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         17176
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0686
_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^)+(0.1043P)^2^+2.8852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                13247
_reflns_number_total             17176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic500718y_si_002.cif
_cod_data_source_block           rwcr110303
_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_sg_symbol_H-M      'P -1 '
_cod_database_code               4340044