Ligand directed self-assembly of polymetallic [n ×n] grids: rational routes to large functional molecular subunits?
Dawe, Louise N.; Abedin, Tareque S. M.; Thompson, Laurence K.; Dalton Transactions  (2008) 1661–1675; doi:10.1039/b716114j

data_7003434
_publ_section_title
;
 Ligand directed self-assembly of polymetallic [n \\times n] grids:
 rational routes to large functional molecular subunits?
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              1661
_journal_page_last               1675
_journal_paper_doi               10.1039/b716114j
_journal_year                    2008
_chemical_formula_sum            'C163.4 H120 Cu8.5 F25.8 N54 O19.2 P3.6 S1.4'
_chemical_formula_weight         4333.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :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            2
_cell_length_a                   20.580(3)
_cell_length_b                   20.580(3)
_cell_length_c                   22.970(4)
_cell_measurement_reflns_used    36294
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      31.0074
_cell_measurement_theta_min      2.1686
_cell_volume                     9729(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    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75221
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.8284
_exptl_absorpt_correction_T_min  0.7165
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4374.2
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.790
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.683
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         9535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.683
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.1174
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3616
_refine_ls_wR_factor_ref         0.3717
_reflns_number_gt                8635
_reflns_number_total             9535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716114j.txt
_cod_data_source_block           shelxl
_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      'P 42/n'
_cod_original_formula_sum
'C163.40 H120 Cu8.50 F25.80 N54 O19.20 P3.60 S1.40'
_cod_database_code               7003434