#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/22/2012280.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_2012280 loop_ _publ_author_name 'Alfonso, Montserrat' 'Neels, Antonia' 'Stoeckli-Evans, Helen' _publ_section_title ; X-ray powder structure of a new two-dimensional nickel(II) coordination polymer with pyrazine-2,3,5,6-tetracarboxylic acid ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1144 _journal_page_last 1146 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Ni (C8 N2 O8) (H2 O)2 ] [Ni (H2 O)4]' _chemical_formula_moiety 'C8 H4 N2 Ni O8 , H8 Ni O4' _chemical_formula_structural '[Ni (C8 N2 O8) (H2 O)2 ] [Ni (H2 O)4]' _chemical_formula_sum 'C8 H12 N2 Ni2 O14' _chemical_formula_weight 477.5 _chemical_name_systematic ; poly[diaquanickel(II)-\m-(pyrazine-2,3,5,6-tetracarboxylato)- tetraaquanickel(II) ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.922(3) _cell_angle_beta 84.242(4) _cell_angle_gamma 61.818(3) _cell_formula_units_Z 1 _cell_length_a 6.9892(3) _cell_length_b 7.169(4) _cell_length_c 8.2106(3) _cell_measurement_temperature 295(2) _cell_volume 360.7(2) _computing_cell_refinement 'EXPO (Altomare et al., 1997)' _computing_data_collection 'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1995)' _computing_data_reduction EXPO _computing_molecular_graphics 'PLATON (Spek, 2001)' _computing_publication_material GSAS _computing_structure_refinement 'GSAS (Larson & Von Dreele, 1994)' _computing_structure_solution 'EXPO and SHELXL97 (Sheldrick, 1997)' _diffrn_ambient_temperature 295(2) _diffrn_measurement_device_type 'Rigaku model?' _diffrn_radiation_monochromator none _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 4.10 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 2.188 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 242 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.30 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type fullcycle _refine_ls_number_constraints 57 _refine_ls_number_parameters 50 _refine_ls_shift/su_max .01 _refine_ls_structure_factor_coef 'profile intensities' _refine_ls_weighting_details 1/[y(obs)]^1/2^ _refine_ls_weighting_scheme calc _[local]_cod_data_source_file sk1451.cif _[local]_cod_data_source_block I _cod_original_cell_volume 360.650(10) _cod_database_code 2012280 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -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 _atom_site_thermal_displace_type _atom_site_occupancy Ni1 .5 -.5 -.5 .0442(14) Uiso 1.0 Ni2 .0 .0 .0 .0442(14) Uiso 1.0 O1 .3411(7) -.3757(10) -.2861(4) .0357(14) Uiso 1.0 O2 -.0010(8) -.1574(10) -.1899(6) .0357(14) Uiso 1.0 O3 -.3159(13) -.3524(11) -.1033(7) .0357(14) Uiso 1.0 O4 -.4596(13) -.0776(11) -.2999(10) .0357(14) Uiso 1.0 O5 .3538(10) -.2121(6) -.6071(8) .0357(14) Uiso 1.0 O6 .2786(7) -.2399(7) .0676(9) .0357(14) Uiso 1.0 O7 .1629(11) .1344(11) -.1298(8) .0357(14) Uiso 1.0 N1 .2071(6) -.5090(12) -.5042(7) .0357(14) Uiso 1.0 C1 .0512(9) -.4183(16) -.3764(8) .0357(14) Uiso 1.0 C2 -.1532(9) -.4034(16) -.3744(8) .0357(14) Uiso 1.0 C3 .1347(9) -.2982(15) -.2850(14) .0357(14) Uiso 1.0 C4 -.3290(17) -.2634(12) -.2456(8) .0357(14) Uiso 1.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ni1 N1 . 2.0820(10) yes Ni1 N1 2_644 2.0820(10) ? Ni1 O1 . 2.002(2) yes Ni1 O1 2_644 2.002(2) ? Ni1 O5 . 2.002(2) yes Ni1 O5 2_644 2.002(2) ? Ni2 O2 . 1.991(2) yes Ni2 O2 2 1.991(2) ? Ni2 O6 . 1.994(2) yes Ni2 O6 2 1.994(2) ? Ni2 O7 . 2.002(2) yes Ni2 O7 2 2.002(2) ? O3 O6 1_455 2.800(10) yes O3 O6 2_545 2.800(10) ? O4 O5 2_554 2.560(10) yes O4 O7 1_455 2.640(10) yes O5 O6 1_554 2.810(10) yes loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni -3.0029 .5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Ni1 N1 . . 76.70(10) yes O1 Ni1 N1 2_644 . 103.30(10) ? O1 Ni1 N1 2_644 2_644 76.70(10) ? O1 Ni1 N1 . 2_644 103.30(10) yes O5 Ni1 N1 . . 87.10(10) yes O5 Ni1 N1 2_644 2_644 87.10(10) ? O5 Ni1 N1 . 2_644 92.90(10) yes O5 Ni1 N1 2_644 . 92.90(10) ? O5 Ni1 O1 . . 89.50(10) yes O5 Ni1 O1 2_644 2_644 89.50(10) ? O5 Ni1 O1 . 2_644 90.50(10) yes O5 Ni1 O1 2_644 . 90.50(10) ? N1 Ni1 N1 2_644 . 180.0 ? O1 Ni1 O1 2_644 . 180.0 ? O5 Ni1 O5 2_644 . 180.0 ? O2 Ni2 O6 2 . 88.10(10) ? O2 Ni2 O6 . . 91.90(10) yes O2 Ni2 O6 2 2 91.90(10) ? O2 Ni2 O6 . 2 88.10(10) yes O2 Ni2 O7 2 . 86.50(10) ? O2 Ni2 O7 . . 93.50(10) yes O2 Ni2 O7 . 2 86.50(10) yes O2 Ni2 O7 2 2 93.50(10) ? O6 Ni2 O7 . . 90.70(10) yes O6 Ni2 O7 2 . 89.30(10) ? O6 Ni2 O7 . 2 89.30(10) yes O6 Ni2 O7 2 2 90.70(10) ? O2 Ni2 O2 2 . 180.0 ? O6 Ni2 O6 . 2 180.0 ? O7 Ni2 O7 . 2 180.0 ? _journal_paper_doi 10.1107/S010827010101068X