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_7105338
_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            'C72.25 H76.5 Cu2 N7.5 O17.75'
_chemical_formula_weight         1460.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.187(3)
_cell_length_b                   29.985(6)
_cell_length_c                   18.713(4)
_cell_measurement_reflns_used    81351
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.06
_cell_volume                     7382(3)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61282
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_correction_T_min  0.7954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'hkl2000 scalepack'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3050
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0191(12)
_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   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         19718
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0716
_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^)+(0.1278P)^2^+7.5494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                16424
_reflns_number_total             19718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925335a.txt
_cod_data_source_block           2
_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 
;
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_original_formula_sum        'C72.25 H76.50 Cu2 N7.50 O17.75'
_cod_database_code               7105338