data_2002899
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1998
_journal_volume     B54
_journal_page_first     600
_journal_page_last     612
loop_
    _publ_author_name
    'Ptasiewicz-B\;ak, H.'
    'Olovsson, I.'
    'McIntyre, G.J.'
_chemical_formula_moiety     'Ni C4 N4 Na2 , 3H2 O'
_chemical_formula_sum     'H6 Ni1 Na2 C4 N4 O3'
_chemical_formula_iupac     'Na2Ni(CN)4.3(H2 O)'
_chemical_formula_weight     262.81
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P - 1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_cell_length_a     7.392(4)
_cell_length_b     8.895(4)
_cell_length_c     15.115(8)
_cell_angle_alpha     89.12(2)
_cell_angle_beta     87.46(2)
_cell_angle_gamma     84.54(2)
_cell_volume     988.0(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     22
_cell_measurement_theta_min     20
_cell_measurement_theta_max     30
_cell_measurement_temperature     295
_exptl_crystal_description
;prism with 15 faces
;
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.19
_exptl_crystal_size_mid     0.12
_exptl_crystal_size_min     0.12
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.767
_exptl_crystal_density_meas     'not measured'
_exptl_absorpt_coefficient_mu     2.03
_exptl_absorpt_correction_type
;Gaussian (Coppens, Leiserowitz & Rabinovich, 1965)
;
_exptl_absorpt_correction_T_min     0.68
_exptl_absorpt_correction_T_max     0.75
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device
;Stoe four-circle
;
_diffrn_measurement_method     '\w-2\q'
_diffrn_reflns_number     11204
_diffrn_reflns_av_R_equivalents     0.008
_diffrn_reflns_theta_max     37.5
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     0
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     25
_diffrn_standards_number     6
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     240
_diffrn_standards_decay_%     0
_reflns_number_total     9478
_reflns_number_observed     7684
_reflns_observed_criterion     'F~o~^2^>3\s(F~o~^2^)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_obs     0.0201
_refine_ls_wR_factor_obs     0.0300
_refine_ls_goodness_of_fit_obs     1.283
_refine_ls_number_reflns     7684
_refine_ls_number_parameters     487
_refine_ls_hydrogen_treatment
;H atoms: see text, O---H 0.99\%A
;
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~^2^) + k^2^F~o~^4^]
;
_refine_ls_shift/esd_max     0.008
_refine_diff_density_max     0.15
_refine_diff_density_min     -0.15
_refine_ls_extinction_method
;Gaussian type I isotropic (Becker & Coppens, 1974, 1975)
;
_refine_ls_extinction_coef     2262
_atom_type_scat_source
;IntTabIV for Ni, C, N, Na and O, and Stewart, Davidson & Simpson (1965) for H
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Ni1 .249700(10)
                  .512560(10)
                            .483140(10)
                                      .02640(10)
    Ni2 .253940(10)
                  -.012310(10)
                             .013210(10)
                                       .02500(10)
    Na1 .18941(4) .07415(3) .68896(2) .0374(2)
    Na2 .25563(4) .43323(3) .80818(2) .0372(2)
    Na3 .04946(4) .24224(3) .24378(2) .0332(2)
    Na4 .5 .0 .5 .0329(3)
    Na5 .5 .5 .0 .0331(3)
    O1 .46329(10) .60779(12) .85563(6) .0387(4)
    O2 .00258(10) .59016(6) .87990(9) .0358(4)
    O3 .44276(9) -.10864(12) .64507(6) .0367(4)
    O4 -.03014(11) -.07904(7) .63016(9) .0415(5)
    O5 .0078(3)   .28290(8) .75693(5) .0441(4)
    O6 .4366(3)   .22814(9) .73808(4) .0433(4)
    C1 .23441(9) .31354(17) .51774(5) .0307(4)
    C2 .26447(9) .45796(8) .36493(9) .0305(4)
    C3 .22809(9) .56694(8) .60127(9) .0304(4)
    C4 .27309(9) .71148(18) .45009(5) .0320(4)
    C5 .28515(9) .18386(16) -.02287(5) .0296(4)
    C6 .30867(9) .03306(8) .12814(7) .0299(4)
    C7 .22599(9) -.21162(15) .04559(4) .0299(4)
    C8 .19466(10) -.05388(7) -.10112(8) .0300(4)
    N1 .23119(9) .18898(19) .54128(5) .0409(5)
    N2 .26844(9) .42613(9) .29033(12) .0429(5)
    N3 .20945(10) .60120(9) .67498(11) .0405(5)
    N4 .29226(10) .8357(2)   .42896(6) .0463(5)
    N5 .30592(10) .30540(18) -.04716(5) .0398(4)
    N6 .33890(9) .06284(9) .19990(9) .0425(5)
    N7 .20948(9) -.33646(17) .06340(5) .0420(5)
    N8 .15768(10) -.08089(9) -.17239(10) .0412(5)
    H11 .57(3)   .60(2)   .813(14) .024(4)
    H12 .42(4)   .72(3)   .850(18) .045(4)
    H21 .04(3)   .64(3)   .933(16) .036(4)
    H22 -.09(3)   .52(2)   .901(13) .028(4)
    H31 .54(3)   -.10(3)   .689(16) .032(4)
    H32 .40(3)   -.21(3)   .649(16) .043(4)
    H41 -.13(3)   -.00(3)   .616(16) .040(4)
    H42 .01(4)   -.13(4)   .58(2)   .062(5)
    H51 -.08(4)   .34(4)   .72(2)   .071(5)
    H52 -.07(4)   .25(4)   .81(2)   .061(5)
    H61 .52(4)   .25(3)   .69(2)   .056(5)
    H62 .52(4)   .17(4)   .78(2)   .058(5)