#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/29/2002900.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002900
loop_
_publ_author_name
'Ptasiewicz-Bąk, H.'
'Olovsson, I.'
'McIntyre, G.J.'
_publ_section_title
;
 Structure, Charge and Spin Density in Na₂Ni(CN)₄.3H₂O at 295 and
 30 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              600
_journal_page_last               612
_journal_paper_doi               10.1107/S0108768198002286
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Na2Ni(CN)4.3(H2 O)'
_chemical_formula_moiety         'Ni C4 N4 Na2, 3H2 O'
_chemical_formula_sum            'C4 H6 N4 Na2 Ni O3'
_chemical_formula_weight         262.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Sears (1986)'
_cell_angle_alpha                89.333(6)
_cell_angle_beta                 87.336(7)
_cell_angle_gamma                83.621(6)
_cell_formula_units_Z            4
_cell_length_a                   7.320(2)
_cell_length_b                   8.902(2)
_cell_length_c                   15.204(4)
_cell_measurement_reflns_used    454
_cell_measurement_temperature    30
_cell_measurement_theta_max      33.2
_cell_measurement_theta_min      3
_cell_volume                     983.5(4)
_diffrn_measurement_device       'D9 four-circle'
_diffrn_measurement_method       ω-xθ
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.8417(2)
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4946
_diffrn_reflns_theta_max         33.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.8646
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_type
'Gaussian (Coppens, Leiserowitz & Rabinovich, 1965)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'trapezoidal prism'
_exptl_crystal_size_max          3.75
_exptl_crystal_size_mid          2.80
_exptl_crystal_size_min          1.65
_refine_ls_extinction_coef       y=0.89
_refine_ls_extinction_method
'Gaussian type I isotropic (Becker & Coppens, 1974, 1975)'
_refine_ls_goodness_of_fit_obs   2.191
_refine_ls_hydrogen_treatment    refined
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4377
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ²) + k²Fₒ⁴]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0685
_reflns_number_observed          4377
_reflns_number_total             4377
_reflns_observed_criterion       'all reflections used'
_cod_data_source_file            ab0396.cif
_cod_data_source_block           ab396b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) +
k^2^F~o~^4^]' 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~o~^2^) + k^2^F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        983.0(10)
_cod_original_sg_symbol_H-M      'P - 1'
_cod_original_formula_sum        'H6 Ni1 Na2 C4 N4 O3'
_cod_database_code               2002900
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni1 .24971(10) .51153(8) .48292(5) .0046(3)
Ni2 .25408(10) -.01180(8) .01299(5) .0042(3)
Na1 .1864(3) .0758(2) .68890(10) .0077(9)
Na2 .2600(3) .4319(2) .80710(10) .0075(9)
Na3 .0468(3) .2418(2) .24320(10) .0067(8)
Na4 .5 .0 .5 .0074(9)
Na5 .5 .5 .0 .0072(10)
O1 .4643(2) .6088(2) .85580(10) .0082(6)
O2 .0059(2) .5917(2) .88050(10) .0079(6)
O3 .4431(2) -.1104(2) .64410(10) .0080(6)
O4 -.0327(2) -.0792(2) .63100(10) .0085(6)
O5 .0067(2) .2876(2) .75930(10) .0090(6)
O6 .4385(2) .2231(2) .73600(10) .0083(6)
C1 .2290(2) .31190(10) .51750(10) .0068(5)
C2 .2609(2) .45680(10) .36430(10) .0065(5)
C3 .2324(2) .56690(10) .60130(10) .0067(5)
C4 .2775(2) .71060(10) .44960(10) .0070(5)
C5 .2873(2) .18440(10) -.02360(10) .0069(5)
C6 .3089(2) .03410(10) .12840(10) .0066(5)
C7 .2225(2) -.21190(10) .04490(10) .0066(5)
C8 .1973(2) -.05350(10) -.10180(10) .0064(5)
N1 .22240(10) .18710(10) .54090(10) .0088(4)
N2 .26300(10) .42640(10) .28950(10) .0087(4)
N3 .21600(10) .60200(10) .67530(10) .0085(4)
N4 .29730(10) .83440(10) .42780(10) .0093(4)
N5 .30930(10) .30620(10) -.04860(10) .0087(3)
N6 .34020(10) .06440(10) .20030(10) .0084(4)
N7 .20400(10) -.33790(10) .06200(10) .0084(4)
N8 .16100(10) -.08060(10) -.17370(10) .0090(4)
H11 .5683(4) .6015(4) .8133(2) .0250(10)
H12 .4097(5) .7114(3) .8518(2) .0300(10)
H21 .0401(5) .6361(4) .9334(2) .0300(10)
H22 -.0818(4) .5235(3) .9010(2) .0250(10)
H31 .5296(4) -.1079(4) .6902(2) .0250(10)
H32 .4018(5) -.2091(3) .6479(2) .0290(10)
H41 -.1348(4) -.0079(3) .6155(2) .0260(10)
H42 -.0003(6) -.1327(4) .5775(2) .035(2)
H51 -.0744(5) .3604(4) .7284(2) .0310(10)
H52 -.0611(5) .2698(4) .8134(2) .0310(10)
H61 .5143(5) .2305(4) .6832(2) .0290(10)
H62 .5115(5) .1507(4) .7718(2) .0290(10)
