#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000572.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_2000572 loop_ _publ_author_name 'Clegg, W.' 'Straughan, B. P.' 'Yusoff, A. R.' _publ_section_title ; Structure of a dichromium(II) complex with bridging betaine ligands, [Cr~2~(O~2~CCH~2~NMe~3~)~4~(OH~2~)~2~][ZnCl~4~]~2~.2H~2~O ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1896 _journal_page_last 1898 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C20 H48 Cr2 N4 O10,Cl8 Zn2,2(H2 O1)' _chemical_formula_sum 'C20 H52 Cl8 Cr2 N4 O12 Zn2' _chemical_formula_weight 1059 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 104.252(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.6420(6) _cell_length_b 9.3595(5) _cell_length_c 21.0985(11) _cell_measurement_reflns_used 32 _cell_measurement_temperature 293 _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 10 _cell_volume 2228.2(2) _diffrn_measurement_device Stoe-Siemens _diffrn_measurement_method \w/\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0195 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 2 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 4817 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 7 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.09 _exptl_absorpt_correction_T_max 0.444 _exptl_absorpt_correction_T_min 0.386 _exptl_absorpt_correction_type semi-empirical _exptl_crystal_colour 'Dark blue' _exptl_crystal_density_diffrn 1.578 _exptl_crystal_description Block _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.35 _refine_diff_density_max 0.99 _refine_diff_density_min -0.95 _refine_ls_extinction_coef 'x = 4(1) x 10^-7^' _refine_ls_extinction_method 'F~c~^'^ = F~c~/(1+xF~c~^2^/sin2\q)^0.25^' _refine_ls_goodness_of_fit_obs 2.06 _refine_ls_number_parameters 236 _refine_ls_number_reflns 2881 _refine_ls_R_factor_obs 0.0488 _refine_ls_shift/esd_max 0.051 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme '1/[\s^2^(F) + 0.00029F^2^]' _refine_ls_wR_factor_obs 0.0601 _reflns_number_observed 2881 _reflns_number_total 3909 _reflns_observed_criterion F>4\s(F) _[local]_cod_data_source_file mu1005.cif _[local]_cod_data_source_block mu1005a _cod_original_cell_volume 2228.2 _cod_database_code 2000572 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cr .44580(7) .59219(8) .52175(4) .0329(3) Zn .16203(5) .10833(7) .65861(3) .0411(2) O(11) .4581(3) .4615(4) .5991(2) .0400(10) O(12) .5548(3) .2912(4) .5590(2) .0400(10) C(11) .5085(4) .3419(5) .6017(2) .035(2) C(12) .5115(4) .2607(5) .6642(2) .034(2) N(1) .5716(3) .1190(4) .6743(2) .0360(10) C(13) .7003(4) .1310(6) .6752(3) .048(2) C(14) .5632(5) .0670(6) .7405(3) .052(2) C(15) .5142(5) .0143(6) .6235(3) .057(2) O(21) .2974(3) .4931(4) .4700(2) .0450(10) O(22) .3963(3) .3220(4) .4328(2) .0420(10) C(21) .3030(5) .3837(5) .4368(2) .037(2) C(22) .1903(5) .3160(6) .3976(3) .047(2) N(2) .0838(4) .4115(5) .3761(2) .041(2) C(23) -.0113(5) .3270(8) .3301(3) .065(3) C(24) .1136(6) .5386(7) .3398(3) .067(3) C(25) .0376(6) .4603(10) .4325(4) .086(3) O(3) .3314(4) .7480(4) .5589(2) .062(2) Cl(1) .26080(10) -.1022(2) .68970(10) .0590(10) Cl(2) -.03130(10) .0711(2) .65000(10) .0720(10) Cl(3) .2004(2) .1854(2) .56530(10) .0820(10) Cl(4) .2319(2) .2733(2) .73620(10) .0990(10) O(4) .1366(11) .8719(11) .5014(5) .343(8) H(12a) .4308 .2456 .6659 ? H(12b) .5504 .3209 .6999 ? H(13a) .7118 .1520 .6326 ? H(13b) .7324 .0384 .6889 ? H(13c) .7398 .2018 .7058 ? H(14a) .6020 -.0241 .7483 ? H(14b) .4815 .0566 .7412 ? H(14c) .6012 .1330 .7739 ? H(15a) .4313 .0080 .6221 ? H(15b) .5495 -.0787 .6318 ? H(15c) .5237 .0492 .5823 ? H(22a) .2072 .2759 .3590 ? H(22b) .1694 .2408 .4237 ? H(23a) -.0784 .3886 .3153 ? H(23b) -.0323 .2498 .3550 ? H(23c) .0127 .2892 .2930 ? H(24a) .1790 .5939 .3643 ? H(24b) .0435 .5967 .3296 ? H(24c) .1308 .5059 .3000 ? H(25a) .0905 .5153 .4656 ? H(25b) .0299 .3659 .4488 ? H(25c) -.0387 .5056 .4212 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cr O(11) 2.016(4) Cr O(3) 2.243(5) O(11) C(11) 1.259(6) C(11) C(12) 1.514(7) N(1) C(13) 1.498(7) N(1) C(15) 1.485(7) O(22) C(21) 1.251(7) C(22) N(2) 1.505(7) N(2) C(24) 1.500(8) Zn Cl(1) 2.295(2) Zn Cl(3) 2.243(2) Cr O(21) 2.027(3) O(12) C(11) 1.252(7) C(12) N(1) 1.491(6) N(1) C(14) 1.504(8) O(21) C(21) 1.251(6) C(21) C(22) 1.508(7) N(2) C(23) 1.505(7) N(2) C(25) 1.494(10) Zn Cl(2) 2.241(2) Zn Cl(4) 2.252(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O(21) Cr O(3) 89.1(2) Cl(1) Zn Cl(3) 109.50(10) Cl(1) Zn Cl(4) 108.30(10) Cl(3) Zn Cl(4) 107.70(10) O(11) Cr O(3) 92.4(2) O(11) Cr O(21) 92.30(10) Cl(1) Zn Cl(2) 108.20(10) Cl(2) Zn Cl(3) 113.10(10) Cl(2) Zn Cl(4) 110.00(10) _journal_paper_doi 10.1107/S0108270192006103