Calix[4]arene supported clusters: A dimer of [MnIII2MnII2] dimers
StephanieTaylor; Ruaraidh McIntosh; Christine Beavers; Simon Teat; Stergios Piligkos; Scott Dalgarno; Euan Brechin; Chem.Commun. 47 (2011) 1440–; doi:10.1039/c0cc04466k

data_7105914
_publ_section_title
;
 Calix[4]arene supported clusters: A dimer of [MnIII2MnII2] dimers
;
_journal_name_full               Chem.Commun.
_journal_page_first              1440
_journal_paper_doi               10.1039/c0cc04466k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C115 H162 Mn4 N4 O20 P2'
_chemical_formula_weight         2202.19
_chemical_name_common            Mn2PhosphinateTBC4
_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                74.747(2)
_cell_angle_beta                 73.160(2)
_cell_angle_gamma                64.054(2)
_cell_formula_units_Z            1
_cell_length_a                   12.5734(7)
_cell_length_b                   13.2559(8)
_cell_length_c                   20.3034(12)
_cell_measurement_reflns_used    3945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      3.21
_cell_volume                     2875.7(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II CCD '
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21865
_diffrn_reflns_theta_full        24.08
_diffrn_reflns_theta_max         24.08
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_correction_T_min  0.9372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.406
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7023
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0756
_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^)+(0.1187P)^2^+8.4442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2247
_reflns_number_gt                4662
_reflns_number_total             7023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04466K.TXT
_cod_data_source_block           MnPhos
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105914