Classification and Distortion in Six-Coordinate Bis(salicylaldiminato)nickel(II) Complexes: Crystal Structure of Bis[2-[[(2-hydroxyphenyl)methylene]amino]-1-phenyl-1,3-propanediolato]nickel(II).2H~2~O
Główka, M. L.; Olczak, A.; Karolak-Wojciechowska, J.; Ciechanowska-Urbańska, E.; Acta Crystallographica Section B 54 (1998) 250–256; doi:10.1107/S0108768197008951

data_2105591
_publ_section_title
;
 Classification and Distortion in Six-Coordinate
 Bis(salicylaldiminato)nickel(II) Complexes: Crystal Structure of
 Bis[2-[[(2-hydroxyphenyl)methylene]amino]-1-phenyl-1,3-propanediolato]nickel(II).2H~2~O
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              250
_journal_page_last               256
_journal_paper_doi               10.1107/S0108768197008951
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ni (C16 H16 N O3)2],2(H2 O)'
_chemical_formula_moiety         'C32 H32 N2 Ni1 O6,2(H2 O)'
_chemical_formula_sum            'C32 H36 N2 Ni O8'
_chemical_formula_weight         635.36
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_type_scat_source           'SHELXTL/PC (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.498(2)
_cell_length_b                   18.498(2)
_cell_length_c                   16.328(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      20
_cell_volume                     4838.5(9)
_diffrn_measurement_device       KM4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6772
_diffrn_reflns_theta_max         80
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 'Every 100'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       Prisms
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.004
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_hydrogen_treatment    'isotropic refinement with constraints'
_refine_ls_number_reflns         3723
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          3666
_reflns_number_total             3380
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            ka0036.cif
_cod_data_source_block           ka0036a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4839.05(14)
_cod_original_formula_sum        'C32 H36 N2 Ni1 O8'
_cod_database_code               2105591