Magnetic [nxn] (n= 2-5) Grids by Directed Self-Assembly
Louise N. Dawe; Konstantin V. Shuvaev; Laurence K. Thompson; Inorganic Chemistry 48 (2009) 3323–3341; doi:10.1021/ic801078h

data_4301905
_publ_section_title
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Magnetic [nxn] (n= 2-5) Grids by Directed Self-Assembly
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3323
_journal_page_last               3341
_journal_paper_doi               10.1021/ic801078h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C102 H126 Cu4 Mn5 N72 O54'
_chemical_formula_weight         3753.44
_chemical_name_systematic
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 ? 
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_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                   27.6101(16)
_cell_length_b                   27.6101(16)
_cell_length_c                   40.319(2)
_cell_measurement_reflns_used    49983
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0.9129
_cell_measurement_theta_min      1.6851
_cell_volume                     30736(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 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            77008
_diffrn_reflns_theta_full        30.95
_diffrn_reflns_theta_max         30.95
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.8241
_exptl_absorpt_correction_T_min  0.7734
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             15320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.00008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         11442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.1009
_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^)+(0.1304P)^2^+92.4439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2737
_refine_ls_wR_factor_ref         0.2837
_reflns_number_gt                10056
_reflns_number_total             11442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801078h_si_001_5.cif
_cod_data_source_block           shelxl_(16)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'C102 H126 Cu4 N72 Mn5 O54 '
_cod_database_code               4301905