Heterometallic Mn(III)4Ln2 (Ln = Dy, Gd, Tb) Cross-Shaped Clusters and Their Homometallic Mn(III)4Mn(II)2 Analogues.
Savva, Maria; Skordi, Katerina; Fournet, Adeline D.; Thuijs, Annaliese E.; Christou, George; Perlepes, Spyros P.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.; Inorganic chemistry 56 (2017) 5657–5668; doi:10.1021/acs.inorgchem.7b00191

data_4345880
_publ_section_title
;
 Heterometallic Mn(III)4Ln2 (Ln = Dy, Gd, Tb) Cross-Shaped Clusters and
 Their Homometallic Mn(III)4Mn(II)2 Analogues.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5657
_journal_page_last               5668
_journal_paper_doi               10.1021/acs.inorgchem.7b00191
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C51.7 H48.1 Dy2 Mn4 N12 O31.5'
_chemical_formula_weight         1891.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 99.130(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7857(16)
_cell_length_b                   20.4275(19)
_cell_length_c                   22.1167(18)
_cell_measurement_reflns_used    18552
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5650
_cell_measurement_theta_min      2.8285
_cell_volume                     7487.5(12)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58548
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.840
_exptl_absorpt_coefficient_mu    2.711
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       plates
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.870
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         13151
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+25.5028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11061
_reflns_number_total             13151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00191_si_005.cif
_cod_data_source_block           shelx
_cod_database_code               4345880
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              88037
_shelx_hkl_checksum              74551
_shelx_fab_checksum              78856