Peculiar Binding Modes of a Ligand with Two Adjacent β-Diiminato Binding Sites in Alkali and Alkaline-Earth Metal Chemistry
Dirk F.-J. Piesik; Peter Haack; Sjoerd Harder; Christian Limberg; Inorganic Chemistry 48 (2009) 11259–11264; doi:10.1021/ic9017536

data_4303746
_publ_section_title
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Peculiar Binding Modes of a Ligand with Two Adjacent \b-Diiminato Binding
Sites in Alkali and Alkaline-Earth Metal Chemistry
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11259
_journal_page_last               11264
_journal_paper_doi               10.1021/ic9017536
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C65 H76 Ca N4 O2'
_chemical_formula_sum            'C65 H76 Ca N4 O2'
_chemical_formula_weight         985.38
_chemical_name_common            Xanthdim-Ca.THF
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_cell_angle_beta                 112.26(2)
_cell_angle_gamma                91.33(2)
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_cell_length_b                   15.571(3)
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_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
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_diffrn_measurement_device       'Stoe IPDS diffractometer'
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_diffrn_radiation_monochromator  'planar graphite'
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_diffrn_reflns_theta_min         2.29
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_exptl_absorpt_coefficient_mu    0.152
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_exptl_absorpt_correction_T_min  0.9760
_exptl_absorpt_correction_type   refdelf
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;
The correction was carried out by ABSCOR (Stoe, 1997), a modification of
DIFABS (Walker, N. & Stuart, D. (1983). Acta Cryst. A39, 158-166.
In contrary to DIFABS, ABSCOR loads F^2^ values instead of F ones.
;
_exptl_crystal_colour            white
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_exptl_crystal_F_000             1060
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_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.534
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9896
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_refine_ls_restrained_S_all      0.891
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                6149
_reflns_number_total             9896
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic9017536_si_003.cif
_cod_data_source_block           d:\x-data\haack34
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        2924.3(10)
_cod_database_code               4303746