Structure and magnetic behaviour of mono- and bimetallic chromium(III) complexes of amine-bis(phenolate) ligands.
Dean, Rebecca K.; Granville, Stephanie L.; Dawe, Louise N.; Decken, Andreas; Hattenhauer, Karen M.; Kozak, Christopher M.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 548–559; doi:10.1039/b910254j

data_7024069
_publ_section_title
;
 Structure and magnetic behaviour of mono- and bimetallic chromium(III)
 complexes of amine-bis(phenolate) ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              548
_journal_page_last               559
_journal_paper_doi               10.1039/b910254j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '[C29 H42 O3 N1)2 Li4 [C6 H6]0.75'
_chemical_formula_sum            'C62.5 H88.5 Li4 N2 O6'
_chemical_formula_weight         991.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.425(13)
_cell_angle_beta                 93.594(7)
_cell_angle_gamma                91.928(8)
_cell_formula_units_Z            2
_cell_length_a                   10.599(4)
_cell_length_b                   14.427(7)
_cell_length_c                   20.499(9)
_cell_measurement_reflns_used    13434
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.9848
_cell_measurement_theta_min      2.3632
_cell_volume                     2996(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24396
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9812
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1075
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         12170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1562P)^2^+2.0616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2678
_refine_ls_wR_factor_ref         0.2800
_reflns_number_gt                10331
_reflns_number_total             12170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910254j.txt
_cod_data_source_block           cmpd_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2997(2)
_cod_original_formula_sum        'C62.50 H88.50 Li4 N2 O6'
_cod_database_code               7024069