New Cu(II) complexes based on the hydroxo-bridged dinuclear [Cu(OH)2Cu] units: step-like di- and trimerizations of [Cu(OH)2Cu] units.
Zheng, Yue-Qing; Cheng, De-Yi; Liu, Bin-Bin; Huang, Wen-Xiang; Dalton transactions (Cambridge, England : 2003) 40 (2011) 277–286; doi:10.1039/b916719f

data_7014302
_publ_section_title
;
 New Cu(II) complexes based on the hydroxo-bridged dinuclear
 [Cu(OH)2Cu] units: step-like di- and trimerizations of [Cu(OH)2Cu]
 units.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              277
_journal_page_last               286
_journal_paper_doi               10.1039/b916719f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C60 H54 Cu6 N18 O32'
_chemical_formula_weight         1923.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                94.36(3)
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_cell_length_c                   15.477(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.06
_cell_volume                     1881.2(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku,1998)'
_computing_data_reduction        'CrystalStructure Rigaku/MSC,2002)'
_computing_molecular_graphics    'SHELXTL (Johnson,1976)'
_computing_publication_material  SHELXTL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18551
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.527
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8507
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1591P)^2^+1.6787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2722
_reflns_number_gt                5187
_reflns_number_total             8507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B916719F.TXT
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'__symmetry_cell_setting' tag replaced with
'_symmetry_cell_setting'.

'__diffrn_ambient_temperature' tag
replaced with
'_diffrn_ambient_temperature'.

'__computing_data_collection' tag
replaced with '_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        1881.4(7)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014302