#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/18/2011816.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_2011816 loop_ _publ_author_name 'N\"ather, Christian' 'Je\&s, Inke' _publ_section_title ; Poly[copper(II)-\m-pyrazine-\m~3~-squarato] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 260 _journal_page_last 261 _journal_paper_doi 10.1107/S0108270100018722 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Cu(C4 O4 )(C4 H4 N2 )]' _chemical_formula_moiety 'C8 H4 Cu N2 O4' _chemical_formula_sum 'C8 H4 Cu N2 O4' _chemical_formula_weight 255.67 _chemical_name_systematic ; ? ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.3003(4) _cell_length_b 6.8114(4) _cell_length_c 15.6135(11) _cell_measurement_reflns_used 8000 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30 _cell_measurement_theta_min 3 _cell_volume 776.39(8) _computing_cell_refinement 'IPDS Program Package' _computing_data_collection 'IPDS Program Package (Stoe & Cie, 1998)' _computing_data_reduction 'IPDS Program Package' _computing_molecular_graphics 'XP in SHELXTLPC (Siemens, 1990)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .969 _diffrn_measured_fraction_theta_max .969 _diffrn_measurement_device 'STOE Imaging Plate Diffraction System' _diffrn_measurement_method \f-scans _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0296 _diffrn_reflns_av_sigmaI/netI .0142 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 8519 _diffrn_reflns_theta_full 30.41 _diffrn_reflns_theta_max 30.41 _diffrn_reflns_theta_min 4.30 _diffrn_standards_decay_% negligible _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.805 _exptl_absorpt_correction_type none _exptl_crystal_colour orange _exptl_crystal_density_diffrn 2.187 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 508 _exptl_crystal_size_max .1 _exptl_crystal_size_mid .04 _exptl_crystal_size_min .04 _refine_diff_density_max 1.544 _refine_diff_density_min -.744 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 82 _refine_ls_number_reflns 1231 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all .0397 _refine_ls_R_factor_gt .0356 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0578P)^2^+1.4395P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0990 _reflns_number_gt 1119 _reflns_number_total 1231 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ln1113.cif _cod_data_source_block I _cod_original_sg_symbol_H-M Pnma _cod_database_code 2011816 _cod_database_fobs_code 2011816 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cu .06517(5) .7500 .67554(2) .01391(14) Uani d S 1 . . Cu C1 .6368(5) .7500 .5845(2) .0189(6) Uani d S 1 . . C C2 .5129(5) .7500 .5073(2) .0185(6) Uani d S 1 . . C C3 .3560(4) .7500 .56712(19) .0148(5) Uani d S 1 . . C C4 .4743(4) .7500 .6393(2) .0154(5) Uani d S 1 . . C O1 .8044(4) .7500 .59402(19) .0321(6) Uani d S 1 . . O O2 .5348(4) .7500 .42983(18) .0337(7) Uani d S 1 . . O O3 .1824(3) .7500 .56144(14) .0167(4) Uani d S 1 . . O O4 .4280(3) .7500 .71845(15) .0206(5) Uani d S 1 . . O N .0832(3) .4538(3) .67893(12) .0168(4) Uani d . 1 . . N C5 .0377(4) .3515(4) .60956(15) .0262(5) Uani d . 1 . . C H5 .0050 .4181 .5599 .031 Uiso calc R 1 . . H C6 .1291(4) .3522(3) .74890(15) .0218(4) Uani d . 1 . . C H6 .1616 .4192 .7985 .026 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu .0177(2) .0113(2) .0127(2) .000 .00232(12) .000 C1 .0159(14) .0216(14) .0192(13) .000 -.0001(11) .000 C2 .0182(14) .0211(14) .0163(13) .000 .0008(10) .000 C3 .0137(13) .0159(12) .0148(12) .000 -.0007(9) .000 C4 .0166(13) .0142(12) .0154(13) .000 -.0025(10) .000 O1 .0149(12) .0520(18) .0295(13) .000 -.0032(10) .000 O2 .0315(15) .054(2) .0156(11) .000 .0023(10) .000 O3 .0139(10) .0232(10) .0130(9) .000 .0004(7) .000 O4 .0204(11) .0285(12) .0131(10) .000 -.0036(8) .000 N .0227(10) .0107(8) .0170(8) .0001(7) .0009(6) .0007(6) C5 .0481(16) .0154(10) .0150(9) .0006(10) -.0051(9) .0021(8) C6 .0336(12) .0160(10) .0157(8) -.0006(9) -.0059(8) -.0005(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 '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 .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu .3201 1.2651 '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 O4 Cu O3 6_557 . 174.48(10) y O4 Cu N 6_557 7_575 90.65(5) n O3 Cu N . 7_575 89.74(5) n O4 Cu N 6_557 . 90.65(5) y O3 Cu N . . 89.74(5) y N Cu N 7_575 . 171.96(12) y O4 Cu O1 6_557 1_455 92.59(11) y O3 Cu O1 . 1_455 81.89(10) y N Cu O1 7_575 1_455 93.94(6) n N Cu O1 . 1_455 93.94(6) y O1 C1 C4 . . 137.2(3) n O1 C1 C2 . . 133.8(3) n C4 C1 C2 . . 89.0(3) n O2 C2 C3 . . 136.8(3) n O2 C2 C1 . . 135.6(3) n C3 C2 C1 . . 87.7(2) n O3 C3 C4 . . 131.4(3) n O3 C3 C2 . . 136.8(3) n C4 C3 C2 . . 91.8(3) n O4 C4 C3 . . 127.3(3) n O4 C4 C1 . . 141.1(3) n C3 C4 C1 . . 91.6(2) n C1 O1 Cu . 1_655 153.2(3) n C3 O3 Cu . . 111.6(2) n C4 O4 Cu . 6_657 133.5(2) n C5 N C6 . . 117.2(2) n C5 N Cu . . 119.02(16) n C6 N Cu . . 123.68(15) n N C5 C5 . 7_565 121.60(13) n N C6 C6 . 7_565 121.21(13) n 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 Cu O4 6_557 1.935(2) y Cu O3 . 1.976(2) y Cu N 7_575 2.022(2) y Cu N . 2.022(2) y Cu O1 1_455 2.290(3) y C1 O1 . 1.233(4) n C1 C4 . 1.464(5) n C1 C2 . 1.507(5) n C2 O2 . 1.220(4) n C2 C3 . 1.478(4) n C3 O3 . 1.271(4) n C3 C4 . 1.420(4) n C4 O4 . 1.280(4) n O1 Cu 1_655 2.290(3) n O4 Cu 6_657 1.935(2) n N C5 . 1.330(3) n N C6 . 1.336(3) n C5 C5 7_565 1.383(5) n C6 C6 7_565 1.392(4) n