Di-μ-chlorido-chlorido-1κ<i>Cl</i>-(μ-1-phenyl-3-phenyliminobut-1-enolato-1:2κ^3^<i>O</i>:<i>O</i>,<i>N</i>)bis(1-phenyl-3-phenyliminobut-1-enolato)-1κ^2^<i>N</i>,<i>O</i>;2κ^2^<i>N</i>,<i>O</i>-dichromium(III) toluene disolvate
Tang, Liming; Li, Zuo-Xi; Acta Crystallographica Section E 64 (2008) m1230–; doi:10.1107/S1600536808027645

data_2219632
_publ_section_title
;Di-\m-chlorido-chlorido-1\k<i>Cl</i>-(\m-1-phenyl-3-phenyliminobut-1-enolato-1:2\k^3^<i>O</i>:<i>O</i>,<i>N</i>)bis(1-phenyl-3-phenyliminobut-1-enolato)-1\k^2^<i>N</i>,<i>O</i>;2\k^2^<i>N</i>,<i>O</i>-dichromium(III)
 toluene disolvate
;
_journal_coeditor_code           IS2322
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1230
_journal_paper_doi               10.1107/S1600536808027645
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cr2 (C16 H14 N O)3 Cl3], 2(C7 H8)'
_chemical_formula_moiety         'C48 H42 Cl3 Cr2 N3 O3, 2(C7 H8)'
_chemical_formula_sum            'C62 H58 Cl3 Cr2 N3 O3'
_chemical_formula_weight         1103.46
_chemical_name_systematic
;
Di-\m-chlorido-chlorido-1\kCl-(\m-1-phenyl-3-phenyliminobut-1-enolato-
1:2\k^3^O:O,N)bis(1-phenyl-3-phenyliminobut-1-enolato)-1\k^2^N,O;2\k^2^N,O-
dichromium(III) toluene disolvate
;
_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                 90.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.829(4)
_cell_length_b                   12.644(3)
_cell_length_c                   25.038(5)
_cell_measurement_reflns_used    5147
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.28
_cell_volume                     5644(2)
_computing_cell_refinement       'SAINT-NT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28782
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9550
_exptl_absorpt_correction_T_min  0.7722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         9904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+4.1962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                7777
_reflns_number_total             9904
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2322.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        5643(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219632
_cod_database_fobs_code          2219632