Hydrogen-Bonding in Ethanol Adducts to Bis(3-R-penta-2,4-dionato)Nickel(II) Species
Valery R. Polyakov; Marian Czerwinski; Inorganic Chemistry 40 (2001) 4798–4802; doi:10.1021/ic991284v

data_4320222
_publ_section_title
;
 Hydrogen-Bonding in Ethanol Adducts to
 Bis(3-R-penta-2,4-dionato)Nickel(II) Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4798
_journal_page_last               4802
_journal_paper_doi               10.1021/ic991284v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C9 H17 Cl Ni O4'
_chemical_formula_weight         283.39
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   20.2493(4)
_cell_length_b                   20.2493(4)
_cell_length_c                   12.1006(5)
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_cell_measurement_temperature    293(2)
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_cell_volume                     4961.7(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
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_diffrn_reflns_limit_l_min       -15
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_exptl_crystal_colour            green
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_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.21
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_refine_ls_restrained_S_obs      1.260
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_obs          0.0640
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_refine_ls_shift/esd_mean        0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+34.5558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.1708
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991284v_4.cif
_cod_data_source_block           2152
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+34.5558P] 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^)+(0.0646P)^2^+34.5558P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:
data name '_symmetry_name_int_tables_number' replaced with
'_symmetry_Int_Tables_number' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4320222