Enhancing U(eff) in oxime-bridged [Mn(III)6Ln(III)2] hexagonal prisms.
Rigaux, Guillaume; Inglis, Ross; Morrison, Susan; Prescimone, Alessandro; Cadiou, Cyril; Evangelisti, Marco; Brechin, Euan K.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4797–4799; doi:10.1039/c1dt10154d

data_7015845
_publ_section_title
;
 Enhancing U(eff) in oxime-bridged [Mn(III)6Ln(III)2] hexagonal prisms.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4797
_journal_page_last               4799
_journal_paper_doi               10.1039/c1dt10154d
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'Guillaume Rigaux'
_chemical_formula_moiety
'[Gd2Mn6O3(OMe)4(Et-sao)6(acac)2(MeOH)4].0.7MeCN'
_chemical_formula_sum            'C73.4 H98.1 Gd2 Mn6 N6.7 O27'
_chemical_formula_weight         2150.39
_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
_audit_creation_date             11-03-09
_audit_creation_method           CRYSTALS_ver_14.05
_cell_angle_alpha                90
_cell_angle_beta                 117.7884(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3789(3)
_cell_length_b                   14.04530(13)
_cell_length_c                   25.8211(3)
_cell_measurement_reflns_used    27749
_cell_measurement_temperature    100
_cell_measurement_theta_max      73
_cell_measurement_theta_min      2
_cell_volume                     8463.43(19)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            83524
_diffrn_reflns_theta_full        70.434
_diffrn_reflns_theta_max         73.368
_diffrn_reflns_theta_min         1.893
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.659
_exptl_absorpt_correction_T_max  0.4136
_exptl_absorpt_correction_T_min  0.2905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4317.600
_exptl_crystal_recrystallization_method
;
diffusion of hexane into MeOH solution
;
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.47
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1801
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         16707
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.0072174
_refine_ls_shift/su_mean         1.7566460
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
585. 577. 198.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0774
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0774
_reflns_limit_h_max              28
_reflns_limit_h_min              -32
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                11881
_reflns_number_total             16710
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0752
_oxford_refine_ls_scale          1.0309(11)
_oxford_reflns_number_all        16707
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title eb0067
_cod_data_source_file            c1dt10154d.txt
_cod_data_source_block           eb0067
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C73.40 H98.10 Gd2 Mn6 N6.70 O27'
_cod_database_code               7015845