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_4320221
_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            'C26 H34 Ni O6'
_chemical_formula_weight         501.24
_chemical_name_common            'Compound 3'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 117.410(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.3990(10)
_cell_length_b                   5.3490(10)
_cell_length_c                   19.827(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.4
_cell_measurement_theta_min      14
_cell_volume                     2579.6(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.2334
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2675
_diffrn_reflns_theta_max         74.77
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    1.387
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_obs          0.0494
_refine_ls_shift/esd_max         -0.460
_refine_ls_shift/esd_mean        0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+1.6983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1482
_refine_ls_wR_factor_obs         0.1418
_reflns_number_observed          2141
_reflns_number_total             2596
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991284v_3.cif
_cod_data_source_block           2141
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+1.6983P] 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^)+(0.0841P)^2^+1.6983P] 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               4320221