Bis[<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)ethane-1,2-diimine]-1κ^2^<i>N</i>,<i>N</i>';2κ^2^<i>N</i>,<i>N</i>'-tri-μ-trichlorido-1:2κ^6^<i>Cl</i>:<i>Cl</i>-chlorido-1κ<i>Cl</i>-tetrahydrofuran-2κ<i>O</i>-dichromium(II) dichloromethane 4.5-solvate
Peitz, Stephan; Peulecke, Normen; Müller, Bernd H.; Spannenberg, Anke; Rosenthal, Uwe; Acta Crystallographica Section E 65 (2009) m1574–; doi:10.1107/S1600536809047266

data_2224309
_publ_section_title
;Bis[<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)ethane-1,2-diimine]-1\k^2^<i>N</i>,<i>N</i>';2\k^2^<i>N</i>,<i>N</i>'-tri-\m-trichlorido-1:2\k^6^<i>Cl</i>:<i>Cl</i>-chlorido-1\k<i>Cl</i>-tetrahydrofuran-2\k<i>O</i>-dichromium(II)
 dichloromethane 4.5-solvate
;
_journal_coeditor_code           IM2155
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1574
_journal_paper_doi               10.1107/S1600536809047266
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cr2 Cl4 (C26 H36 N2)2 (C4 H8 O)], 4.5C H2 Cl2'
_chemical_formula_moiety         'C56 H80 Cl4 Cr2 N4 O, 4.5(C H2 Cl2)'
_chemical_formula_sum            'C98.5 H89 Cr2 N4 O'
_chemical_formula_weight         1453.21
_chemical_name_systematic
;
Bis[<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)ethane-1,2-diimine]-
1\k^2^<i>N</i>,<i>N</i>';2\k^2^<i>N</i>,<i>N</i>'-tri-\m-trichlorido-
1:2\k^6^<i>Cl</i>:<i>Cl</i>-
chlorido-1\k<i>Cl</i>-tetrahydrofuran-2\k<i>O</i>-dichromium(II)
dichloromethane 4.5-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                 105.160(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2545(6)
_cell_length_b                   15.4111(4)
_cell_length_c                   27.3121(7)
_cell_measurement_reflns_used    13579
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      1.49
_cell_volume                     7416.1(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS II'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            94968
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.8102
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(<i>X-SHAPE</i> and <i>X-RED32</i>; Stoe & Cie, 2005)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.566
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         13785
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0443
_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^)+(0.078P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                9450
_reflns_number_total             13785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2155.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C60.5 H89 C38 Cr2 N4 O1'
_cod_database_code               2224309
_cod_database_fobs_code          2224309