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_4320219
_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            'C16 H30 Ni O6'
_chemical_formula_weight         377.11
_chemical_name_common            'Compound 1'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                95.390(10)
_cell_angle_beta                 100.040(10)
_cell_angle_gamma                97.160(10)
_cell_formula_units_Z            1
_cell_length_a                   5.1770(10)
_cell_length_b                   9.3260(10)
_cell_length_c                   9.6490(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      63.8
_cell_measurement_theta_min      17.7
_cell_volume                     451.95(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         74.80
_diffrn_reflns_theta_min         4.69
_exptl_absorpt_coefficient_mu    1.779
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.134
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_obs          0.0375
_refine_ls_shift/esd_max         0.061
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+0.2164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1032
_refine_ls_wR_factor_obs         0.1028
_reflns_number_observed          1795
_reflns_number_total             1822
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991284v_1.cif
_cod_data_source_block           2117
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+0.2164P] 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^)+(0.0627P)^2^+0.2164P] 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_database_code               4320219