A novel tricopper(II) complex of a polyamine alcohol †
Bernhardt, Paul V.; Sharpe, Philip C.; Journal of the Chemical Society, Dalton Transactions  (1998) 1087–; doi:10.1039/a800297e

data_7028033
_publ_section_title
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 A novel tricopper(II) complex of a polyamine alcohol&#x200A;&#x2020;
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_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1087
_journal_paper_doi               10.1039/a800297e
_journal_year                    1998
_chemical_formula_sum            'C15 H38 Cl4 Cu3 N6 O13'
_chemical_formula_weight         842.93
_chemical_name_systematic
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 ? 
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 101.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.480(10)
_cell_length_b                   11.710(3)
_cell_length_c                   25.590(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     6309(4)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        XTAL
_computing_molecular_graphics    PLATON
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'ENRAF-NONIUS CAD4'
_diffrn_measurement_method       'omega-2 theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_l_min       -30
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_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.6
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_refine_diff_density_min         -0.568
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+15.2446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2124
_refine_ls_wR_factor_obs         0.1724
_reflns_number_observed          3109
_reflns_number_total             5555
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            e800297sup1.cif
_cod_data_source_block           1224ps17
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+15.2446P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+15.2446P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        6309.0(42)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7028033