[<i>N</i>,<i>N</i>'-Bis(2,4,6-trimethylphenyl)ethane-1,2-diimine-κ^2^<i>N</i>,<i>N</i>']tetracarbonylchromium(0)
Landman, Marilé; Fraser, Roan; Pretorius, René; Prinsloo, Rohen; Liles, David C.; van Rooyen, Petrus H.; Acta Crystallographica Section E 68 (2012) m930–; doi:10.1107/S1600536812024786

data_2235662
_publ_section_title
;
 [<i>N</i>,<i>N</i>'-Bis(2,4,6-trimethylphenyl)ethane-1,2-diimine-\k^2^<i>N</i>,<i>N</i>']tetracarbonylchromium(0)
;
_journal_coeditor_code           WM2632
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m930
_journal_paper_doi               10.1107/S1600536812024786
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cr (C20 H24 N2) (C O)4]'
_chemical_formula_moiety         'C24 H24 Cr N2 O4'
_chemical_formula_sum            'C24 H24 Cr N2 O4'
_chemical_formula_weight         456.45
_chemical_name_systematic
;
[<i>N</i>,<i>N</i>'-Bis(2,4,6-trimethylphenyl)ethane-1,2-diimine-
\k^2^<i>N</i>,<i>N</i>']tetracarbonylchromium(0)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 100.912(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3119(18)
_cell_length_b                   7.5303(7)
_cell_length_c                   16.0769(15)
_cell_measurement_reflns_used    5595
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.423
_cell_measurement_theta_min      2.707
_cell_volume                     2295.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997), POV-Ray (Cason, 2004)
and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXTL and SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Adapted Bruker (Siemens) P4'
_diffrn_measurement_method       '\f and \w 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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5784
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tetrahedron
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.193
_refine_ls_abs_structure_details 'Flack (1983), 652 Friedel pairs'
_refine_ls_abs_structure_Flack   0.018(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2708
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.0184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                2689
_reflns_number_total             2708
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2632.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2235662
_cod_database_fobs_code          2235662