New stable aryl-substituted acyclic imino-N-heterocyclic carbene: synthesis, characterisation and coordination to early transition metals.
Larocque, Timothy G.; Badaj, Anna C.; Dastgir, Sarim; Lavoie, Gino G.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12705–12712; doi:10.1039/c1dt11565k

data_7017453
_publ_section_title
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 New stable aryl-substituted acyclic imino-N-heterocyclic carbene:
 synthesis, characterisation and coordination to early transition metals.
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_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12705
_journal_page_last               12712
_journal_paper_doi               10.1039/c1dt11565k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C29 H39 Cl3 Cr N3 O, C H2 Cl2'
_chemical_formula_sum            'C30 H41 Cl5 Cr N3 O'
_chemical_formula_weight         688.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   34.553(6)
_cell_length_b                   34.553
_cell_length_c                   11.316(2)
_cell_measurement_reflns_used    9080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.36
_cell_volume                     13510(3)
_computing_cell_refinement       'SAINT V7.46A (Bruker AXS, 2007)'
_computing_data_collection       'APEX 2 v2010.3'
_computing_data_reduction        'SAINT V7.46A (Bruker AXS, 2007)'
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1289
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            62831
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.8123
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                4225
_reflns_number_total             5953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11565k.txt
_cod_data_source_block           edwin_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7017453