Ligand directed self-assembly vs. metal ion coordination algorithm—when does the ligand or the metal take control?
Shuvaev, Konstantin V.; Abedin, Tareque S. M.; McClary, Corey A.; Dawe, Louise N.; Collins, Julie L.; Thompson, Laurence K.; Dalton Transactions  (2009) 2926–2939; doi:10.1039/b818939k

data_7001027
_publ_section_title
;
 Ligand directed self-assembly vs. metal ion coordination
 algorithm---when does the ligand or the metal take control?
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2926
_journal_page_last               2939
_journal_paper_doi               10.1039/b818939k
_journal_year                    2009
_chemical_formula_moiety
'(C20 H15 N7 O2)2 (C20 H14 N7 O2)3 Cu9 (C F3 O3 S)5 (H2 O)13'
_chemical_formula_sum            'C105 H98 Cu9 F15 N35 O38 S5'
_chemical_formula_weight         3475.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                70.888(8)
_cell_angle_beta                 86.375(12)
_cell_angle_gamma                75.960(9)
_cell_formula_units_Z            2
_cell_length_a                   17.753(2)
_cell_length_b                   20.746(2)
_cell_length_c                   21.101(3)
_cell_measurement_reflns_used    29620
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      30.9626
_cell_measurement_theta_min      2.0508
_cell_volume                     7122.7(15)
_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      138(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67786
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.8697
_exptl_absorpt_correction_T_min  0.5652
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3506
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
The Platon Squeeze procedure was applied to recover 227.9 electrons per
unit cell in three voids (total volume 1404.8 ^A^3); that is 113.95 electrons
per formula unit. Disordered solvent water molecules appeared to be present
prior to the application of Squeeze, and the disperse electron density was
assigned as 11 water molecules per formula unit. The application of Squeeze
gave a good improvement in the data statistics and allowed for a full
anisotropic refinement of the framework structure.
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         3.111
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1732
_refine_ls_number_reflns         29326
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1326P)^2^+17.7440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2591
_reflns_number_gt                21895
_reflns_number_total             29326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818939k.txt
_cod_data_source_block           Compound2
_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 
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_cod_original_cell_volume        7123.2(14)
_cod_database_code               7001027