Calixarene-supported clusters: employment of complementary cluster ligands for the construction of a ferromagnetic [Mn5] cage
Stephanie M. Taylor; Ruaraidh D. McIntosh; Stergios Piligkos; Scott J. Dalgarno; Euan K. Brechin; Chem.Commun. 48 (2012) 11190–; doi:10.1039/c2cc35944h

data_7108572
_publ_section_title
;
 Calixarene-supported clusters: employment of complementary cluster
 ligands for the construction of a ferromagnetic [Mn5] cage
;
_journal_name_full               Chem.Commun.
_journal_page_first              11190
_journal_paper_doi               10.1039/c2cc35944h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C169.8 H236 Mn5 N10.6 O26'
_chemical_formula_weight         3116.39
_chemical_name_common            ST2832
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.189(2)
_cell_angle_beta                 110.810(2)
_cell_angle_gamma                102.360(2)
_cell_formula_units_Z            2
_cell_length_a                   19.5877(9)
_cell_length_b                   21.2285(10)
_cell_length_c                   22.6548(10)
_cell_measurement_reflns_used    9601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.17
_cell_volume                     8265.0(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       '\f and \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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            129252
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.8789
_exptl_absorpt_correction_T_min  0.8260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3324
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2253
_refine_ls_number_reflns         35410
_refine_ls_number_restraints     738
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+16.5083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                26610
_reflns_number_total             35410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35944h.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C169.80 H236 Mn5 N10.60 O26'
_cod_database_code               7108572