A family of [Mn(III)6Ln(III)2] rod-like clusters.
Tziotzi, Thomais G.; Kalofolias, Dimitris A.; Tzimopoulos, Demetrios I.; Siczek, Milosz; Lis, Tadeusz; Inglis, Ross; Milios, Constantinos J.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6082–6088; doi:10.1039/c5dt00300h

data_7034059
_publ_section_title
;
 A family of [Mn(III)6Ln(III)2] rod-like clusters.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6082
_journal_page_last               6088
_journal_paper_doi               10.1039/c5dt00300h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C90 H96 Dy2 Mn6 N12 O42, 6(C2 H3 N), 0.5(H2 O)'
_chemical_formula_sum            'C102 H115 Dy2 Mn6 N18 O42.5'
_chemical_formula_weight         2927.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.18(2)
_cell_angle_beta                 108.18(2)
_cell_angle_gamma                111.57(2)
_cell_formula_units_Z            1
_cell_length_a                   13.533(3)
_cell_length_b                   14.266(3)
_cell_length_c                   16.867(4)
_cell_measurement_reflns_used    11968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.8
_cell_volume                     2843.2(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Xcalibur with Ruby CCD'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30039
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.689
_diffrn_reflns_theta_min         2.794
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       block
_exptl_crystal_F_000             1475
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.256
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         15646
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.4518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12214
_reflns_number_total             15646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00300h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7034059--7034060.cif.'
_cod_original_cell_volume        2843.2(12)
_cod_original_formula_sum        'C102 H115 Dy2 Mn6 N18 O42.50'
_cod_database_code               7034059
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.750
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              19576