Carboxylate-Free MnIII2LnIII2 (Ln = Lanthanide) and MnIII2YIII2 Complexes from the Use of (2-Hydroxymethyl)pyridine: Analysis of Spin Frustration Effects
Constantina Papatriantafyllopoulou; Khalil A. Abboud; George Christou; Inorganic Chemistry 50 (2011) 8959–8966; doi:10.1021/ic2011106

data_4326241
_publ_section_title
;
 Carboxylate-Free MnIII2LnIII2 (Ln = Lanthanide) and MnIII2YIII2 Complexes
 from the Use of (2-Hydroxymethyl)pyridine: Analysis of Spin Frustration
 Effects
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8959
_journal_page_last               8966
_journal_paper_doi               10.1021/ic2011106
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C24 H38 Dy2 Mn2 N10 O30'
_chemical_formula_weight         1381.52
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-05-18 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.244(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.515(4)
_cell_length_b                   11.816(2)
_cell_length_c                   20.654(4)
_cell_measurement_reflns_used    1277
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     4671.2(15)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46836
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    3.795
_exptl_absorpt_correction_T_max  0.7168
_exptl_absorpt_correction_T_min  0.5189
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_description       plates
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.349
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.446
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.446
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+68.9123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                5187
_reflns_number_total             5372
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic2011106_si_001.cif
_cod_data_source_block           nin47
_cod_original_cell_volume        4670.9(16)
_cod_database_code               4326241