Controllable formation of heterotrimetallic coordination compounds: systematically incorporating lanthanide and alkali metal ions into the manganese 12-metallacrown-4 framework.
Azar, Michael R.; Boron, 3rd, Thaddeus T; Lutter, Jacob C.; Daly, Connor I.; Zegalia, Kelcie A.; Nimthong, Ruthairat; Ferrence, Gregory M.; Zeller, Matthias; Kampf, Jeff W.; Pecoraro, Vincent L.; Zaleski, Curtis M.; Inorganic chemistry 53 (2014) 1729–1742; doi:10.1021/ic402865p

data_4337598
_publ_section_title
;
 Controllable formation of heterotrimetallic coordination compounds:
 systematically incorporating lanthanide and alkali metal ions into the
 manganese 12-metallacrown-4 framework.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1729
_journal_page_last               1742
_journal_paper_doi               10.1021/ic402865p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C36 H36 Mn4 N4 Na Nd O24, 6(C3 H7 N O)'
_chemical_formula_sum            'C54 H78 Mn4 N10 Na Nd O30'
_chemical_formula_weight         1734.25
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                89.377(3)
_cell_angle_beta                 88.793(3)
_cell_angle_gamma                73.224(3)
_cell_formula_units_Z            2
_cell_length_a                   12.999(3)
_cell_length_b                   16.108(3)
_cell_length_c                   17.471(3)
_cell_measurement_reflns_used    8875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2530
_cell_measurement_theta_min      2.3321
_cell_volume                     3501.7(12)
_computing_cell_refinement       'SAINT V8.18C (Bruker, 2012)'
_computing_data_collection       'Apex2 v2012.4-3 (Bruker, 2012)'
_computing_data_reduction        'SAINT V8.18C (Bruker, 2012)'
_computing_molecular_graphics    'Shelxtl (Bruker, 2003)'
_computing_publication_material  'Shelxtl (Bruker, 2003)'
_computing_structure_refinement
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev609 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35704
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.267
_diffrn_reflns_theta_min         2.332
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  0.746224
_exptl_absorpt_correction_T_min  0.581940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       plate
_exptl_crystal_F_000             1766
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.041
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         20209
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.6109P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17371
_reflns_number_total             20209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402865p_si_001.cif
_cod_data_source_block           2_13RN055_0m
_cod_database_code               4337598
_shelx_estimated_absorpt_t_min   0.633
_shelx_estimated_absorpt_t_max   0.940
_shelxl_version_number           2012-9
_shelx_res_checksum              65506
_shelx_hkl_checksum              55630