The Preparation, Characterization, and Magnetism of Copper 15-Metallacrown-5 Lanthanide Complexes
Ann J. Stemmler; Jeff W. Kampf; Martin L. Kirk; Bassel H. Atasi; Vincent L. Pecoraro; Inorganic Chemistry 38 (1999) 2807–2817; doi:10.1021/ic9800233

data_4322058
_publ_section_title
;
 The Preparation, Characterization, and Magnetism of Copper
 15-Metallacrown-5 Lanthanide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2807
_journal_page_last               2817
_journal_paper_doi               10.1021/ic9800233
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C10 H36 Cu5 Eu N12 O24.5'
_chemical_formula_weight         1186.17
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                93.85(3)
_cell_angle_beta                 94.79(3)
_cell_angle_gamma                107.14(3)
_cell_formula_units_Z            2
_cell_length_a                   11.163(5)
_cell_length_b                   11.524(4)
_cell_length_c                   13.323(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.25
_cell_measurement_theta_min      7.50
_cell_volume                     1624.5(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device       'Siemns P4'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -14
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_diffrn_standards_interval_count 97
_diffrn_standards_number         3
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_exptl_absorpt_correction_T_min  0.606
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_exptl_crystal_colour            green
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_refine_diff_density_min         -5.917
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3277
_refine_ls_wR_factor_obs         0.2979
_reflns_number_observed          4437
_reflns_number_total             6344
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9800233_3.cif
_cod_data_source_block           cugly
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2512P)^2^+0.0000P] 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^)+(0.2512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1624.5(10)
_cod_original_formula_sum        'C10 H36 Cu5 Eu N12 O24.50'
_cod_database_code               4322058