Synthesis, Characterization, and Structure of Macrocyclic Mono- and C2-Symmetric, Binuclear Nickel Calixsalen Complexes
Zengmin Li; Chet Jablonski; Inorganic Chemistry 39 (2000) 2456–2461; doi:10.1021/ic990935k

data_4321023
_publ_section_title
;
 Synthesis, Characterization, and Structure of Macrocyclic Mono- and
 C2-Symmetric, Binuclear Nickel Calixsalen Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2456
_journal_page_last               2461
_journal_paper_doi               10.1021/ic990935k
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C58 H74.5 N4 Ni O4.25'
_chemical_formula_weight         954.45
_space_group_IT_number           144
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_symmetry_space_group_name_Hall  'P 31'
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_cell_angle_beta                 90.0000(5)
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_computing_cell_refinement       'MSC/AFC Diffractometer Control'
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'teXsan for Windows version 1.06 (MSC, 1997-1999)'
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'teXsan for Windows version 1.06 (MSC, 1997-1999)'
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'teXsan for Windows version 1.06 (MSC, 1997-1999)'
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;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      213.2
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_diffrn_radiation_type           'Mo K\a'
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_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0490
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_reflns_threshold_expression     I>1.50\s(I)
_cod_data_source_file            ic990935k_1.cif
_cod_data_source_block           '_Template_texray.inf'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4596.57(8)
_cod_original_sg_symbol_H-M      'P 31       '
_cod_original_formula_sum        'C58 H74.50 N4 O4.25 Ni '
_cod_database_code               4321023