Monodentate Ligation of Tetracyanonickelate(II): (2-Aminoethanol)[<i>N</i>-(2-aminoethyl)-1,2-ethanediamine][tetracyanonickelato(II)]copper(II)‒Water (1/2)
Kurihara, Hiroyuki; Nishikiori, Shin-ichi; Iwamoto, Toschitake; Acta Crystallographica Section C 53 (1997) 1409–1411; doi:10.1107/S010827019700632X

data_2006548
_publ_section_title
;Monodentate Ligation of Tetracyanonickelate(II):
 (2-Aminoethanol)[<i>N</i>-(2-aminoethyl)-1,2-ethanediamine][tetracyanonickelato(II)]copper(II)--Water
 (1/2)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1409
_journal_page_last               1411
_journal_paper_doi               10.1107/S010827019700632X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Cu Ni (CN)4 (C4 H13 N3) (C2 H7 N O)], 2H2 O'
_chemical_formula_moiety         '[Cu(C6 H20 N4 O){Ni(CN)4}], 2H2 O'
_chemical_formula_structural
'(Ni (C N)4) (Cd (C4 H13 N3) (C2 H7 N O) (H2 O)2 '
_chemical_formula_sum            'C10 H24 Cu N8 Ni O3'
_chemical_formula_weight         426.62
_chemical_name_common            '[Cu{Ni(CN)~4~}(dien)(mea)].2H~2~O'
_chemical_name_systematic
;
Tetracyanonickelato(II){N-(2-aminoethyl)-1,2-ethanediamine}(2-aminoeth
anol)copper(II)-water(1/2)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.90(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.097(5)
_cell_length_b                   9.869(5)
_cell_length_c                   17.325(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      12.9
_cell_volume                     1833.6(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'AFC5 Rigaku Denki diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'AFC5 Rigaku Denki sealed tube X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4793
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      1.540(10)
_exptl_crystal_density_method    floatation
_exptl_crystal_description       column
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.719
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_obs          .0433
_refine_ls_shift/esd_max         0.100
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.9030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .1087
_reflns_number_observed          3209
_reflns_number_total             4688
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            ab1476.cif
_cod_data_source_block           NiCudien
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.9030P] 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^)+(0.0629P)^2^+0.9030P] 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        1834.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006548