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_7105337
_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            'C54 H38 Cu2 N2 O10'
_chemical_formula_weight         1001.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 98.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.245(2)
_cell_length_b                   37.235(7)
_cell_length_c                   28.875(6)
_cell_measurement_reflns_used    235087
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.01
_cell_volume                     11972(4)
_computing_cell_refinement       hkl2000
_computing_data_collection       'adsc quantum-210 adx program'
_computing_data_reduction        hkl2000
_computing_molecular_graphics    ortep3
_computing_publication_material  wingx
_computing_structure_refinement  'bruker shelxtl'
_computing_structure_solution    'wingx sir-92'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6b mx beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            53617
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.7986
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'hkl2000 scalepack'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.31
_platon_squeeze_details
;
;
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0044(4)
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         14391
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0815
_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^)+(0.1428P)^2^+25.2440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                12173
_reflns_number_total             14391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925335a.txt
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7105337