Comparative DFT and X-ray structural studies of five-coordinate, N4-donor macrocyclic ligand complexes of Cu(II) and Zn(II)
Lindoy, Leonard F.; Rambusch, Torsten; Skelton, Brian W.; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2001) 1857–; doi:10.1039/b100250n

data_7010550
_publ_section_title
;
 Comparative DFT and X-ray structural studies of five-coordinate,
 N4-donor macrocyclic ligand complexes of Cu(II) and Zn(II)
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1857
_journal_paper_doi               10.1039/b100250n
_journal_year                    2001
_chemical_formula_sum            'C15 H28 Cl2 Cu N4 O5'
_chemical_formula_weight         478.86
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_cell_angle_beta                 90.00000
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_cell_length_c                   20.293(4)
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_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.8
_cell_volume                     4117.1(17)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
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_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_standards_decay_%        0
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_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            blue
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_exptl_crystal_size_mid          .15
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_refine_diff_density_min         -1.152
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         .069
_reflns_d_resolution_high        .731
_reflns_d_resolution_low         10.126
_reflns_Friedel_coverage         0
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_reflns_limit_l_min              0
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_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b100250n.txt
_cod_data_source_block           llcuct
_cod_original_sg_symbol_Hall     -p_2ac_2ab
_cod_original_sg_symbol_H-M      P_b_c_a
_cod_original_formula_sum        'C15 H28 Cl2 Cu1 N4 O5'
_cod_database_code               7010550