#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100908.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100908 _chemical_name_systematic ; Aqua-bis(trans-2-butenoate)- bis(pyridine)copper(II) ; _chemical_formula_moiety 'C18 H22 Cu N2 O5' _chemical_formula_sum 'C18 H22 Cu N2 O5' _chemical_formula_iupac '[Cu (C4 H5 O2)2 (C5 H5 N)2 (H2 O)]' _chemical_formula_weight 409.92 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z-1/2' _cell_length_a 15.922(2) _cell_length_b 5.7331(8) _cell_length_c 21.341(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.097(11) _cell_angle_gamma 90.00 _cell_volume 1947.6(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7.5 _cell_measurement_theta_max 12.5 _cell_measurement_temperature 293(2) _exptl_crystal_description plates _exptl_crystal_colour blue _exptl_crystal_size_max .36 _exptl_crystal_size_mid .16 _exptl_crystal_size_min .08 _exptl_crystal_density_diffrn 1.398 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 852 _exptl_absorpt_coefficient_mu 1.15 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(XEMP in SHELXTL/PC; Sheldrick, 1994)' _exptl_absorpt_correction_T_min .50 _exptl_absorpt_correction_T_max .73 _diffrn_ambient_temperature 293(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens R3m' _diffrn_measurement_method \w/2\q _diffrn_reflns_number 1866 _diffrn_reflns_av_R_equivalents .026 _diffrn_reflns_av_sigmaI/netI .029 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_max .496 _diffrn_measured_fraction_theta_full .496 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number 2 _diffrn_standards_interval_count 98 _diffrn_standards_decay_% <2 _reflns_number_total 1699 _reflns_number_gt 1476 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all .041 _refine_ls_R_factor_gt .031 _refine_ls_wR_factor_ref .082 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_number_reflns 1699 _refine_ls_number_parameters 123 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ' w = 1/[\s^2^(Fo^2^)+(0.04P)^2^+2P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max .002 _refine_ls_shift/su_mean .001 _refine_diff_density_max .287 _refine_diff_density_min -.280 _refine_ls_extinction_method none 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' 'CIFTAB (Sheldrick, 1993) and PARST (Nardelli, 1983)' 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 .0000 .38067(8) .2500 .02892(16) Uani d S 1 . . Cu N1 .10999(12) .4139(4) .20392(9) .0329(5) Uani d . 1 . . N C2 .16242(17) .5918(5) .21513(13) .0420(6) Uani d . 1 . . C H2A .1464 .7078 .2429 .050 Uiso calc R 1 . . H C3 .23942(18) .6096(6) .18688(15) .0503(7) Uani d . 1 . . C H3A .2744 .7361 .1953 .060 Uiso calc R 1 . . H C4 .26358(19) .4389(6) .14639(15) .0541(9) Uani d . 1 . . C H4A .3153 .4469 .1270 .065 Uiso calc R 1 . . H C5 .2103(2) .2561(6) .13483(16) .0564(9) Uani d . 1 . . C H5A .2258 .1366 .1079 .068 Uiso calc R 1 . . H C6 .13350(18) .2505(5) .16343(14) .0451(7) Uani d . 1 . . C H6A .0968 .1285 .1542 .054 Uiso calc R 1 . . H O7 -.03881(15) .7474(4) .14482(10) .0583(6) Uani d . 1 . . O O8 -.05988(11) .3752(4) .17009(8) .0407(4) Uani d . 1 . . O C9 -.05941(16) .5459(5) .13186(12) .0370(6) Uani d . 1 . . C C10 -.0859(2) .4903(6) .06611(13) .0489(7) Uani d . 1 . . C H10A -.0988 .6138 .0394 .059 Uiso calc R 1 . . H C11 -.0920(2) .2790(6) .04387(14) .0518(8) Uani d . 1 . . C H11A -.0801 .1568 .0713 .062 Uiso calc R 1 . . H C12 -.1166(3) .2168(9) -.02215(17) .0879(14) Uani d . 1 . . C H12A -.1159 .0503 -.0269 .132 Uiso calc R 1 . . H H12B -.0776 .2857 -.0505 .132 Uiso calc R 1 . . H H12C -.1721 .2745 -.0313 .132 Uiso calc R 1 . . H O1W .0000 -.0050(6) .2500 .0499(8) Uani d S 1 . . O H1W -.011(2) -.089(6) .2228(14) .052(10) Uiso d . 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 .0280(2) .0293(3) .0294(2) .000 .00047(15) .000 N1 .0295(11) .0351(12) .0341(11) -.0002(9) .0000(8) .0006(9) C2 .0392(14) .0396(16) .0473(15) -.0020(13) .0011(12) -.0036(13) C3 .0362(14) .0516(18) .0632(19) -.0115(15) -.0023(13) .0060(17) C4 .0342(15) .066(2) .0623(19) .0035(15) .0128(14) .0119(17) C5 .059(2) .053(2) .0578(19) .0032(16) .0235(16) -.0103(16) C6 .0454(16) .0422(17) .0480(16) -.0051(13) .0084(13) -.0092(14) O7 .0891(17) .0386(13) .0470(12) .0084(12) -.0068(11) -.0065(10) O8 .0386(10) .0495(11) .0338(9) -.0076(9) -.0041(7) .0067(9) C9 .0343(14) .0415(17) .0352(14) .0084(12) .0024(11) -.0020(12) C10 .0568(19) .0529(19) .0367(15) .0057(16) -.0045(13) .0069(15) C11 .0584(19) .059(2) .0385(16) -.0125(16) .0033(13) -.0027(15) C12 .102(3) .108(4) .053(2) -.028(3) -.005(2) -.026(2) O1W .082(2) .0271(16) .0405(17) .000 -.0059(16) .000