Self-assembled polymetallic square grids ([2 ? 2] M4, [3 ? 3] M9) and trigonal bipyramidal clusters (M5)?structural and magnetic properties
Dawe, Louise N.; Abedin, Tareque S. M.; Kelly, Timothy L.; Thompson, Laurence K.; Miller, David O.; Zhao, Liang; Wilson, Claire; Leech, Michael A.; Howard, Judith A. K.; Journal of Materials Chemistry 16 (2006) 2645–; doi:10.1039/b602595a

data_7203331
_publ_section_title
;
 Self-assembled polymetallic square grids ([2 ? 2] M4, [3 ? 3] M9) and
 trigonal bipyramidal clusters (M5)?structural and magnetic properties
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2645
_journal_paper_doi               10.1039/b602595a
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C102 H134 Mn9 N72 O58'
_chemical_formula_weight         3791.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.9255(13)
_cell_length_b                   27.9255(13)
_cell_length_c                   40.217(2)
_cell_measurement_reflns_used    50066
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.8436
_cell_measurement_theta_min      2.3062
_cell_volume                     31363(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_publication_material  'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            151450
_diffrn_reflns_theta_full        30.93
_diffrn_reflns_theta_max         30.93
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.8901
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             15512
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         11887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.1278
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0942P)^2^+214.6007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3008
_refine_ls_wR_factor_ref         0.3049
_reflns_number_gt                11169
_reflns_number_total             11887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602595a.txt
_cod_data_source_block           shelxl(7)
_cod_original_cell_volume        31362(3)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7203331