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_7034060
_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 Er2 Mn6 N12 O42, 6(C2 H3 N), 0.5(H2 O)'
_chemical_formula_sum            'C102 H115 Er2 Mn6 N18 O42.5'
_chemical_formula_weight         2937.27
_chemical_name_systematic
;
 ?
;
_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-2013
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.99(3)
_cell_angle_beta                 108.18(3)
_cell_angle_gamma                111.68(4)
_cell_formula_units_Z            1
_cell_length_a                   13.514(4)
_cell_length_b                   14.234(5)
_cell_length_c                   16.827(5)
_cell_measurement_reflns_used    7736
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.80
_cell_volume                     2825.3(19)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Kuma KM-4-CCD \k-geometry'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.1754
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35579
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.561
_diffrn_reflns_theta_min         2.804
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis PRO, Oxford Diffraction Ltd.,
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            black
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             1479
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         13963
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0150P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7765
_reflns_number_total             13963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00300h2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7034059--7034060.cif.'
_cod_original_cell_volume        2825.3(18)
_cod_original_formula_sum        'C102 H115 Er2 Mn6 N18 O42.50'
_cod_database_code               7034060
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.897
_shelxl_version_number           2013-2
_shelx_res_checksum              3532