#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$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-B\;ak, H.' 'Olovsson, I.' 'McIntyre, G.J.' _publ_section_title ; Structure, Charge and Spin Density in Na~2~Ni(CN)~4~.3H~2~O 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 \w-x\q _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/[\s^2^(F~o~^2^) + k^2^F~o~^4^]' _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' _[local]_cod_data_source_file ab0396.cif _[local]_cod_data_source_block ab396b _[local]_cod_cif_authors_sg_H-M 'P - 1' _[local]_cod_chemical_formula_sum_orig 'H6 Ni1 Na2 C4 N4 O3' _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_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)