Diacetonitrile[<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)ethane-1,2-diimine]dichloridochromium(II) acetonitrile solvate
Peitz, Stephan; Peulecke, Normen; Müller, Bernd H.; Spannenberg, Anke; Rosenthal, Uwe; Acta Crystallographica Section E 65 (2009) m1336–; doi:10.1107/S1600536809040094

data_2223858
_publ_section_title
;Diacetonitrile[<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)ethane-1,2-diimine]dichloridochromium(II)
 acetonitrile solvate
;
_journal_coeditor_code           IM2148
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1336
_journal_paper_doi               10.1107/S1600536809040094
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cr Cl2 (C2 H3 N)2 (C26 H36 N2)], C2 H3 N'
_chemical_formula_moiety         'C30 H42 Cl2 Cr N4, C2 H3 N'
_chemical_formula_sum            'C32 H45 Cl2 Cr N5'
_chemical_formula_weight         622.63
_chemical_name_systematic
;
Diacetonitrile[<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)ethane-1,2-\
diimine]dichloridochromium(II) acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.838(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7305(6)
_cell_length_b                   13.2462(5)
_cell_length_c                   13.9582(4)
_cell_measurement_reflns_used    12659
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.07
_cell_volume                     3430.8(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       \w
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53468
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.8473
_exptl_absorpt_correction_T_min  0.7611
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(<i>X-SHAPE</i> and <i>X-RED32</i>; Stoe & Cie, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0286P)^2^+3.9005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                6233
_reflns_number_total             7489
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2148.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223858
_cod_database_fobs_code          2223858