#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003581.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_2003581 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1095 _journal_page_last 1097 _publ_section_title ; Bis(2-chloro-6-flourobenzoato)\-bis(nicotinamide)copper(II) ; _chemical_formula_moiety 'C26 H18 Cl2 Cu1 F2 N4 O6' _chemical_formula_sum 'C26 H18 Cl2 Cu1 F2 N4 O6' _chemical_formula_weight 654.90 _cell_length_a 7.435(3) _cell_length_b 14.124(3) _cell_length_c 13.693(3) _cell_angle_alpha 90 _cell_angle_beta 111.03(3) _cell_angle_gamma 90 _cell_volume 1342.2(7) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.62 _exptl_crystal_density_meas 1.63 _exptl_crystal_density_method 'flotation in CCl~4~/CH~3~Br' _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 15 _cell_measurement_theta_min 4 _cell_measurement_theta_max 10.5 _exptl_absorpt_coefficient_mu 1.076 _cell_measurement_temperature 293 _exptl_crystal_description prism _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_colour blue _chemical_compound_source ; ; _diffrn_measurement_device 'Syntex P2~1~ four-circle' _diffrn_measurement_method 'profile analysis of \w/2\q scans' _exptl_absorpt_correction_type ; empirical (Walker & Stuart, 1983) ; _exptl_absorpt_correction_T_min 0.306 _exptl_absorpt_correction_T_max 0.654 _diffrn_reflns_number 1834 _reflns_number_total 1215 _reflns_number_observed 1185 _reflns_observed_criterion F>2\s(F) _diffrn_reflns_av_R_equivalents 0.02 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 2 _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0.4 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.047 _refine_ls_wR_factor_obs 0.045 _refine_ls_goodness_of_fit_obs 1.13 _refine_ls_number_reflns 1185 _refine_ls_number_parameters 187 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(F) + 0.001F^2^]' _refine_ls_shift/esd_max 0.03 _refine_diff_density_max 0.7 _refine_diff_density_min -0.4 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source IntTabIV _refine_ls_abs_structure_details ? _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Cu 0 0 0 1.06(2) O(1) .1536(5) .0799(2) .1242(3) 2.6(1) O(2) .4368(7) .0374(3) .1311(3) 4.3(1) O(3) -.0798(7) -.3946(3) -.0164(3) 4.1(1) N(1) .0510(9) -.1118(4) .0876(4) 5.5(2) N(2) .0743(8) -.4493(4) .1402(4) 4.1(2) F .3942(5) .2573(3) .1095(3) 4.4(1) Cl .4300(3) .0426(1) .3913(1) 4.5(1) C(1) .3318(9) .0760(4) .1739(4) 2.7(2) C(2) .4188(8) .1500(4) .2510(4) 2.7(2) C(3) .4139(9) .1338(4) .3516(4) 2.8(2) C(4) .3950(8) .2140(4) .4096(4) 2.7(2) C(5) .3816(9) .3027(4) .3708(4) 3.0(2) C(6) .3814(9) .3174(4) .2721(4) 3.1(2) C(7) .3997(8) .2429(4) .2111(4) 2.8(2) C(8) .062(1) -.2011(4) .0550(5) 4.9(3) C(9) .0598(9) -.2786(4) .1185(5) 3.6(2) C(10) .0454(8) -.2629(3) .2152(4) 2.1(2) C(11) .0330(9) -.1702(4) .2482(4) 3.1(2) C(12) .033(1) -.0950(5) .1807(5) 4.9(3) C(13) .0190(9) -.3771(4) .0809(4) 2.4(2) H1 .3952 .1995 .4896 0.08 H2 .3655 .3623 .4187 0.08 H3 .3692 .3896 .2408 0.08 H4 .0766 -.2304 -.0234 0.08 H5 .0403 -.3182 .2687 0.08 H6 .0210 -.1506 .3167 0.08 H7 .0295 -.0229 .1947 0.08 H8 .2259 -.4739 .1679 0.08 H9 .0119 -.4757 .1956 0.08 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Cu 0.0155(5) 0.0009(6) 0.0052(4) 0.0120(4) 0.0007(4) 0.0129(4) O(1) 0.0319(25) 0.0000(20) 0.0087(20) 0.0323(20) -0.0014(17) 0.0332(22) O(2) 0.0566(28) -0.0030(25) 0.0181(24) 0.0537(25) 0.0017(21) 0.0508(26) O(3) 0.0515(26) 0.0003(24) 0.0200(24) 0.0511(25) -0.0015(21) 0.0541(29) N(1) 0.0643(46) -0.0024(38) 0.0189(37) 0.0774(43) 0.0089(34) 0.0623(40) N(2) 0.0523(35) 0.0028(31) 0.0224(30) 0.0543(33) -0.0005(27) 0.0514(32) F 0.0582(24) -0.0039(20) 0.0239(21) 0.0523(21) 0.0014(17) 0.0593(23) Cl 0.0603(12) 0.0007(9) 0.0223(9) 0.0569(10) 0.0018(8) 0.0565(10) C(1) 0.0368(35) 0.0008(32) 0.0154(33) 0.0325(29) -0.0036(26) 0.0345(34) C(2) 0.0304(34) -0.0063(29) 0.0151(30) 0.0376(30) -0.0016(24) 0.0354(32) C(3) 0.0354(35) 0.0009(29) 0.0162(30) 0.0373(30) 0.0010(25) 0.0364(32) C(4) 0.0339(33) -0.0008(29) 0.0158(29) 0.0346(29) -0.0008(23) 0.0372(30) C(5) 0.0399(36) 0.0007(29) 0.0102(31) 0.0335(29) -0.0031(25) 0.0376(32) C(6) 0.0402(39) 0.0017(30) 0.0158(32) 0.0386(31) -0.0022(25) 0.0397(33) C(7) 0.0384(36) -0.0025(28) 0.0119(32) 0.0323(29) -0.0008(25) 0.0348(32) C(8) 0.0583(50) -0.0007(45) 0.0174(39) 0.0765(53) -0.0008(40) 0.0504(41) C(9) 0.0465(41) -0.0009(35) 0.0137(34) 0.0445(33) 0.0009(28) 0.0426(36) C(10) 0.0324(32) -0.0039(25) 0.0123(26) 0.0210(24) 0.0000(20) 0.0261(26) C(11) 0.0390(37) 0.0006(31) 0.0108(31) 0.0391(34) -0.0023(24) 0.0358(33) C(12) 0.0582(51) 0.0002(39) 0.0171(44) 0.0539(42) 0.0039(36) 0.0677(49) C(13) 0.0318(33) 0.0032(28) 0.0133(29) 0.0302(28) 0.0031(25) 0.0313(31)