Structural features directing the specificity and functionality of metallo-supramolecular grid-type architectures
Stefankiewicz, Artur R.; Rogez, Guillaume; Harrowfield, Jack; Drillon, Marc; Lehn, Jean-Marie; Dalton Transactions  (2009) 5787–; doi:10.1039/b902262g

data_7001733
_publ_section_title
;
 Structural features directing the specificity and functionality of
 metallo-supramolecular grid-type architectures
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5787
_journal_paper_doi               10.1039/b902262g
_journal_year                    2009
_chemical_formula_sum            'C324.5 H278 B8 Cu4 F32 N50.5 O8 S8'
_chemical_formula_weight         6218.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                65.201(5)
_cell_angle_beta                 75.390(5)
_cell_angle_gamma                77.363(5)
_cell_formula_units_Z            2
_cell_length_a                   24.3653(10)
_cell_length_b                   26.5163(10)
_cell_length_c                   28.1575(10)
_cell_measurement_reflns_used    47136
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     15847.7(13)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       'phi&omega scans'
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.1846
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            111163
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             6429
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.171
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3924
_refine_ls_number_reflns         71168
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.2929
_refine_ls_R_factor_gt           0.1675
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1882P)^2^+69.9855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3631
_refine_ls_wR_factor_ref         0.4368
_reflns_number_gt                32734
_reflns_number_total             71168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902262g.txt
_cod_data_source_block           as2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        15847.7(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C324.50 H278 B8 Cu4 F32 N50.50 O8 S8'
_cod_database_code               7001733