Acetatodiaqua[3-(salicyloylhydrazono)butan-2-one oximato]nickel(II) ethanol solvate
Song, You; Xu, Yan; Zhu, Dun-Ru; You, Xiao-Zeng; Acta Crystallographica Section C 56 (2000) 430–431; doi:10.1107/S0108270100000329

data_2010802
_publ_section_title
;
 Acetatodiaqua[3-(salicyloylhydrazono)butan-2-one oximato]nickel(II)
 ethanol solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              430
_journal_page_last               431
_journal_paper_doi               10.1107/S0108270100000329
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ni (C11 H12 N3 O3) (C2 H3 O2) (H2 O)2] , C2 H5 O H'
_chemical_formula_sum            'C15 H25 N3 Ni O8'
_chemical_formula_weight         434.09
_chemical_name_systematic
;
Acetatodiaqua[3-(salicyloylhydrazone)butan-2-one oximato]nickel(II) ethanol
solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                103.13(3)
_cell_angle_beta                 103.97(3)
_cell_angle_gamma                106.80(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4120(15)
_cell_length_b                   11.505(2)
_cell_length_c                   13.255(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      6.68
_cell_measurement_theta_min      1.56
_cell_volume                     995.0(5)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)?'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'FR590 CAD-4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_av_sigmaI/netI    .067
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3784
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  .947
_exptl_absorpt_correction_T_min  .654
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .05
_refine_diff_density_max         .629
_refine_diff_density_min         -.588
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.014
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          .085
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0842P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .134
_refine_ls_wR_factor_obs         .122
_reflns_number_observed          2472
_reflns_number_total             3486
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1121.cif
_cod_data_source_block           I
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0842P)^2^] 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^)+(0.0842P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        995.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2010802