#------------------------------------------------------------------------------ #$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176760 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010371.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_2010371 loop_ _publ_author_name 'Okabe, N.' 'Sasaki, Y.' _publ_section_title ; Zinc(II) Complex of Urocanic Acid ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 65 _journal_page_last 67 _journal_paper_doi 10.1107/S0108270194005056 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety '[Zn(C6 H5 N2 O2)2 (H2 O)4]' _chemical_formula_sum 'C12 H18 N4 O8 Zn' _chemical_formula_weight 411.68 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 92.38(2) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 8.825(2) _cell_length_b 7.203(2) _cell_length_c 11.870(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 269 _cell_measurement_theta_max 24.3 _cell_measurement_theta_min 21.2 _cell_volume 753.9(4) _diffrn_measurement_device 'Rigaku AFC-5R' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 2001 _diffrn_reflns_theta_max 27.5 _diffrn_standards_decay_% 0.59 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 3.315 _exptl_absorpt_correction_T_max 1.05 _exptl_absorpt_correction_T_min 0.93 _exptl_absorpt_correction_type 'empirical (Walker & Stuart, 1983)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.813 _exptl_crystal_density_meas 1.810 _exptl_crystal_description plate _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.30 _refine_diff_density_min -0.46 _refine_ls_goodness_of_fit_obs 1.72 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 133 _refine_ls_number_reflns 1403 _refine_ls_R_factor_obs 0.032 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.042 _reflns_number_observed 1403 _reflns_number_total 1987 _reflns_observed_criterion I>3\s(I) _cod_data_source_file hr1000.cif _cod_data_source_block hr1000a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4F~o~^2^/\s^2^(F~o~^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 753.9(3) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2010371 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Zn(1) .5 .0 .0 O(1) -.3655(4) .0313(3) .3422(2) O(2) -.1896(2) .1038(3) .4734(2) O(3) .4251(2) -.2564(3) -.0797(2) O(4) .5572(3) -.1526(3) .1498(2) N(2) .2861(3) .0631(3) .0572(2) N(5) .0563(3) .1817(4) .0575(3) C(1) .1816(4) .1580(5) .0005(3) C(3) .2257(5) .0278(5) .1606(3) C(4) .0836(5) .0987(5) .1620(4) C(6A) -.0022(7) .0770(8) .2717(6) C(6B) -.0700(10) .1030(10) .2118(7) C(7A) -.1512(6) .1011(8) .2643(5) C(7B) -.0700(10) .0660(10) .3192(7) C(8) -.2324(5) .0721(5) .3726(4) H(1) .1734 .1750 -.0635 H(3) .2952 -.0470 .2312 H(3A) .3361 -.3390 -.0491 H(3B) .4872 -.3263 -.0801 H(4A) .4859 -.2676 .1593 H(4B) .5650 -.0928 .2137 H(5) -.0445 .2587 .0471 H(6) .0386 .0321 .3545 H(7) -.2006 .1219 .1894 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O(3) Zn(1) O(4) 88.97(8) yes O(3) Zn(1) N(2) 93.68(8) yes O(4) Zn(1) N(2) 91.50(10) yes Zn(1) N(2) C(1) 125.0(2) yes Zn(1) N(2) C(3) 129.6(3) yes C(1) N(2) C(3) 105.2(3) yes C(1) N(5) C(4) 106.4(3) yes N(2) C(1) N(5) 112.8(3) yes N(2) C(3) C(4) 109.4(4) yes O(1) C(8) C(7A) 105.1(4) yes O(1) C(8) C(7B) 136.9(4) yes O(2) C(8) C(7B) 98.2(4) yes N(5) C(4) C(3) 106.1(3) yes N(5) C(4) C(6A) 136.5(4) yes N(5) C(4) C(6B) 102.5(5) yes C(3) C(4) C(6A) 117.4(5) yes C(3) C(4) C(6B) 149.8(5) yes C(4) C(6A) C(7A) 116.9(6) yes C(4) C(6B) C(7B) 114.6(9) yes C(6A) C(7A) C(8) 115.4(6) yes C(6B) C(7B) C(8) 114.9(8) yes O(1) C(8) O(2) 124.0(3) yes O(2) C(8) C(7A) 130.3(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn(1) O(3) . . 2.167(2) yes Zn(1) O(4) . . 2.132(2) yes Zn(1) N(2) . . 2.082(3) yes O(1) C(8) . . 1.250(5) yes O(2) C(8) . . 1.260(5) yes N(2) C(1) . . 1.310(4) yes N(2) C(3) . . 1.382(4) yes C(7A) C(8) . . 1.513(7) yes N(5) C(1) . . 1.331(4) yes N(5) C(4) . . 1.389(6) yes C(3) C(4) . . 1.354(6) yes C(4) C(6A) . . 1.541(8) yes C(4) C(6B) . . 1.501(9) yes C(6A) C(7A) . . 1.325(8) yes C(6B) C(7B) . . 1.300(10) yes C(7B) C(8) . . 1.590(10) yes O(3) H(3A) . . 1.062 yes O(3) H(3B) . . 0.743 yes O(4) H(4A) . . 1.050 yes O(4) H(4B) . . 0.873 yes N(5) H(5) . . 1.050 yes C(1) H(1) . . 0.771 yes C(3) H(3) . . 1.151 yes C(6A) H(6) . . 1.081 yes C(6B) H(7) . . 1.179 yes C(7A) H(7) . . 0.985 yes C(7B) H(6) . . 1.057 yes