Enantiopure sandwich-type nonanuclear Ln(III)3Mn(III)6 clusters.
Zheng, Yong; Kong, Xiang-Jian; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4035–4037; doi:10.1039/c1dt10044k

data_7015741
_publ_section_title
;
 Enantiopure sandwich-type nonanuclear Ln(III)3Mn(III)6 clusters.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4035
_journal_page_last               4037
_journal_paper_doi               10.1039/c1dt10044k
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_sum            'C77 H109 Mn6 N8 O49 Tb3'
_chemical_formula_weight         2737.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.991(6)
_cell_length_b                   28.123(6)
_cell_length_c                   14.285(3)
_cell_measurement_temperature    173(2)
_cell_volume                     11245(4)
_computing_cell_refinement       RAPID
_computing_data_collection       R-AXIS-SPIDER
_computing_data_reduction        RAPID
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-CS Imaging Plate'
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            103412
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.597
_exptl_absorpt_correction_T_max  0.6967
_exptl_absorpt_correction_T_min  0.5096
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            greenblack
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.255
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.054(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1289
_refine_ls_number_reflns         25761
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0954P)^2^+33.0845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                20876
_reflns_number_total             25761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10044k.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               7015741
_platon_complex2_details
;
SQUEEZE removed 6 disordered water molecules per formula unit. This valueis
calculated based upon elemental analysis data.
;