Edge-directed [(M2)2L4] tetragonal metal-organic polyhedra decorated using a square paddle-wheel secondary building unit.
Prakash, M Jaya; Oh, Minhak; Liu, Xinfang; Han, Kwi Nam; Seong, Gi Hun; Lah, Myoung Soo; Chemical communications (Cambridge, England) 46 (2010) 2049–2051; doi:10.1039/b925335a

data_7105336
_publ_section_title
;
 Edge-directed [(M2)2L4] tetragonal metal-organic polyhedra decorated
 using a square paddle-wheel secondary building unit.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2049
_journal_page_last               2051
_journal_paper_doi               10.1039/b925335a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C114 H90 Cu4 N6 O22'
_chemical_formula_weight         2150.08
_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                82.05(3)
_cell_angle_beta                 62.82(3)
_cell_angle_gamma                87.67(3)
_cell_formula_units_Z            2
_cell_length_a                   17.475(4)
_cell_length_b                   18.723(4)
_cell_length_c                   18.789(4)
_cell_measurement_reflns_used    227040
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.81
_cell_measurement_theta_min      1.35
_cell_volume                     5414(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'Fixed gap multipole wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72999
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            67393
_diffrn_reflns_theta_full        31.81
_diffrn_reflns_theta_max         31.81
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.9201
_exptl_absorpt_correction_T_min  0.7853
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            greenish-blue
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.843
_refine_diff_density_min         -2.362
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0143(10)
_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   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         33839
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1704P)^2^+2.6493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2534
_reflns_number_gt                27707
_reflns_number_total             33839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925335a.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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        5414.3(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105336