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_7001026
_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
'[(C11 H7 O3 N7)2 Cu3 (H2 O)] (B F4)2 (H2 O)4'
_chemical_formula_sum            'C22 H24 B2 Cu3 F8 N14 O11'
_chemical_formula_weight         1024.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 112.728(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.874(3)
_cell_length_b                   9.4261(9)
_cell_length_c                   17.801(2)
_cell_measurement_reflns_used    7374
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      30.6232
_cell_measurement_theta_min      2.4851
_cell_volume                     3694.9(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18683
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.6688
_exptl_absorpt_correction_T_min  0.3127
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.34
_refine_diff_density_max         2.137
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1322P)^2^+21.8533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.1959
_reflns_number_gt                4120
_reflns_number_total             4224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818939k.txt
_cod_data_source_block           Compound4
_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_cell_volume        3695.0(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7001026