#------------------------------------------------------------------------------ #$Date: 2016-02-14 04:40:26 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176432 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005053.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_2005053 loop_ _publ_author_name 'Aaker\"oy, C. B.' 'Bahra, G. S.' 'Nieuwenhuyzen, M.' _publ_section_title ; Piperazinium L-Tartrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1471 _journal_page_last 1473 _journal_paper_doi 10.1107/S0108270195016374 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety 'C4 H12 N2 , C4 H4 O6' _chemical_formula_sum 'C8 H16 N2 O6' _chemical_formula_weight 236.23 _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 108.850(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.4262(10) _cell_length_b 9.1322(10) _cell_length_c 9.3627(10) _cell_measurement_reflns_used 38 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 5 _cell_volume 519.98(12) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Fait, 1991)' _computing_data_reduction XSCANS _computing_molecular_graphics 'XP SHELXTL/PC' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXTL/PC (Sheldrick, 1990)' _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0124 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1993 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% .0 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.13 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.509 _exptl_crystal_density_method none _exptl_crystal_description needle _exptl_crystal_size_max 0.96 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.157 _refine_diff_density_min -0.162 _refine_ls_extinction_coef '\c = 0.177(9)' _refine_ls_extinction_method 'F~c~^*^ = F~c~k(1+0.001\cF~c~^2^\l^3^/sin(2\q)]' _refine_ls_goodness_of_fit_obs 1.085 _refine_ls_number_parameters 146 _refine_ls_number_reflns 1823 _refine_ls_R_factor_obs 0.0248 _refine_ls_shift/esd_max <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ; 1/[\s^2^(F~o~^2^)+(g~1~P)^2^+g~2~P] where P = [max(F~o~^2^,0)+2F~c~^2^]/3 ; _refine_ls_wR_factor_obs 0.0658 _reflns_number_observed 1796 _reflns_number_total 1823 _reflns_observed_criterion I>2\s(I) _cod_data_source_file pt1032.cif _cod_data_source_block pt1032a _cod_original_cell_volume 519.98(11) _cod_original_sg_symbol_Hall 'P 2y1' _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2005053 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) -0.5779(3) .4773(2) -0.6549(2) .0290(10) C(2) -0.5047(3) .5182(2) -0.7866(2) .0290(10) N(3) -0.3463(2) .40810(10) -0.80540(10) .0240(10) C(4) -0.4425(3) .2579(2) -0.8263(2) .0260(10) C(5) -0.5191(3) .2163(2) -0.6958(2) .0290(10) N(6) -0.6749(2) .3277(2) -0.67480(10) .0280(10) C(1') .1048(2) .3610(2) -0.4015(2) .0270(10) O(11') -.0590(2) .3588(2) -0.51620(10) .0500(10) O(12') .2969(2) .3290(2) -0.39460(10) .0380(10) C(2') .0716(2) .4078(2) -0.2529(2) .0240(10) O(21') .2753(2) .42540(10) -0.13770(10) .0310(10) C(3') -.0698(2) .2957(2) -0.2043(2) .0220(10) O(31') .0288(2) .15560(10) -0.18690(10) .0300(10) C(4') -0.1082(2) .3450(2) -.05790(10) .0220(10) O(41') -0.2368(2) .45010(10) -.06650(10) .0310(10) O(42') -.0096(2) .27440(10) .05890(10) .0310(10) H(1A) -0.6757 .5486 -0.6383 .0350(10) H(1B) -0.4381 .4765 -0.5618 .0350(10) H(2B) -0.6344 .5286 -0.8788 .0340(10) H(2A) -0.4317 .6135 -0.7826 .0340(10) H(3B) -0.2286 .4135 -0.7206 .0290(10) H(3A) -0.3108 .4349 -0.9018 .0290(10) H(4B) -0.5806 .2578 -0.9184 .0320(10) H(4A) -0.3297 .1827 -0.8419 .0320(10) H(5B) -0.3884 .2088 -0.6027 .0340(10) H(5A) -0.5932 .1233 -0.7190 .0340(10) H(6B) -0.8010 .3295 -0.7600 .0340(10) H(6A) -0.7118 .3106 -0.5993 .0340(10) H(2') -0.0095 .5092 -0.2791 .0290(10) H(21') .3846 .4043 -0.1585 .0370(10) H(3') -0.2221 .2858 -0.2799 .0260(10) H(31') .0656 .1400 -0.1003 .0360(10) 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 N(6) C(1) C(2) 110.79(12) no N(3) C(2) C(1) 109.76(12) no C(2) N(3) C(4) 111.61(11) no N(3) C(4) C(5) 110.85(12) no N(6) C(5) C(4) 110.24(12) no C(5) N(6) C(1) 111.88(11) no O(11') C(1') O(12') 126.13(14) no O(11') C(1') C(2') 117.57(13) no O(12') C(1') C(2') 116.30(12) no O(21') C(2') C(3') 109.97(11) no O(21') C(2') C(1') 111.00(11) no C(3') C(2') C(1') 110.63(12) no O(31') C(3') C(2') 110.62(11) no O(31') C(3') C(4') 110.96(12) no C(2') C(3') C(4') 110.51(11) no O(42') C(4') O(41') 126.01(13) no O(42') C(4') C(3') 116.54(13) no O(41') C(4') C(3') 117.44(12) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C(1) N(6) 1.488(2) no C(1) C(2) 1.502(2) no C(2) N(3) 1.481(2) no N(3) C(4) 1.491(2) no C(4) C(5) 1.506(2) no C(5) N(6) 1.484(2) no C(1') O(11') 1.238(2) no C(1') O(12') 1.250(2) no C(1') C(2') 1.535(2) no C(2') O(21') 1.411(2) no C(2') C(3') 1.532(2) no C(3') O(31') 1.414(2) no C(3') C(4') 1.536(2) no C(4') O(42') 1.252(2) no C(4') O(41') 1.252(2) no