Assembly of a calix[4]arene-supported MnIIIMnIIcluster mediated by halogen interactions
Taylor, Stephanie M.; Frost, Jamie M.; McLellan, Ross; McIntosh, Ruaraidh D.; Brechin, Euan K.; Dalgarno, Scott J.; CrystEngComm 16 (2014) 8098–; doi:10.1039/C4CE00729H

data_7218003
_publ_section_title
;
 Assembly of a calix[4]arene-supported MnIIIMnIIcluster mediated by
 halogen interactions
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              8098
_journal_paper_doi               10.1039/C4CE00729H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C60 H84.6 Cl2 Mn2 O12.3 S3.3'
_chemical_formula_weight         1289.25
_chemical_name_common            ST318
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.401(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.315(3)
_cell_length_b                   12.5251(10)
_cell_length_c                   29.193(2)
_cell_measurement_reflns_used    3284
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.64
_cell_measurement_theta_min      2.39
_cell_volume                     13214.2(17)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Nonius 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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22773
_diffrn_reflns_theta_full        20.87
_diffrn_reflns_theta_max         20.87
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.9123
_exptl_absorpt_correction_T_min  0.8855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5438
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.822
_refine_diff_density_min         -1.758
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.575
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         6899
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.570
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0930
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2546
_reflns_number_gt                4417
_reflns_number_total             6899
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216834
_cod_data_source_file            c4ce00729h2.cif
_cod_data_source_block           ST318
_cod_original_cell_volume        13214.2(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C60 H84.60 Cl2 Mn2 O12.30 S3.30'
_cod_database_code               7218003