Strong electron-donating metalla-N-heterocyclic carbenes
Javier Ruiz; Lucia Garcia; Carmen Mejuto; Marilin Vivanco; M. Rosario Diaz; Santiago Garcia-Grand; Chem.Commun. 50 (2014) 2129–; doi:10.1039/c3cc47987k

data_7111974
_publ_section_title
;
 Strong electron-donating metalla-N-heterocyclic carbenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              2129
_journal_paper_doi               10.1039/c3cc47987k
_journal_volume                  50
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C27 H28 Fe N3 O), 2(Cl O4), C4 H8 O'
_chemical_formula_sum            'C29 H32 Cl Fe N3 O5.5'
_chemical_formula_weight         601.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            8
_cell_length_a                   21.3524(9)
_cell_length_b                   9.1271(4)
_cell_length_c                   30.4606(16)
_cell_measurement_reflns_used    5413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.42
_cell_measurement_theta_min      3.22
_cell_volume                     5936.3(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            27977
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
'Flack H D (1983), Acta Cryst. A39, 876-881'
The Bijvoet coefficient for the strongest 100 Bijvoet pairs is
 B = 0.60(0.01) and its probability is 1.000
Dirdif (Beurskens et al. 1999)
;
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         14588
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1751
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2631
_reflns_number_gt                7255
_reflns_number_total             14588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47987k.txt
_cod_data_source_block           Compound
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7111974