#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003699.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_2003699 loop_ _publ_author_name 'Tan, X.-S.' 'Chen, J.' 'Zheng, P.-J.' 'Tang, W.-X.' _publ_section_title ; trans-Diaqua(bipyridyl)(salicylato)manganese(III) Perchlorate Monohydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1268 _journal_page_last 1269 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C17 H18 Cl Mn N2 O10' _chemical_formula_weight 500.73 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 103.86(1) _cell_angle_beta 103.12(1) _cell_angle_gamma 103.48(1) _cell_formula_units_Z 2 _cell_length_a 7.611(2) _cell_length_b 11.808(2) _cell_length_c 12.609(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294(1) _cell_measurement_theta_max 13.6 _cell_measurement_theta_min 10.4 _cell_volume 1020.7(4) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.029 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 3751 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 1.79 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.8085 _exptl_absorpt_correction_T_max 0.9999 _exptl_absorpt_correction_T_min 0.9040 _exptl_absorpt_correction_type 'empirical (\y scans)' _exptl_crystal_colour 'Deep green' _exptl_crystal_density_diffrn 1.629 _exptl_crystal_description Prismatic _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.21 _refine_diff_density_min -0.14 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.094 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 280 _refine_ls_number_reflns 2695 _refine_ls_R_factor_obs 0.044 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_ls_wR_factor_obs 0.048 _reflns_number_observed 2695 _reflns_number_total 3373 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file mu1128.cif _[local]_cod_data_source_block mu1128a _[local]_cod_chemical_formula_sum_orig 'C17 H18 Cl1 Mn1 N2 O10' _cod_original_cell_volume 1020.9(4) _cod_database_code 2003699 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Mn .78205(9) .01646(6) .79932(5) 2.40(1) O1 1.0091(4) -0.0716(3) .7897(3) 3.90(8) O2 .5669(4) .1176(3) .7993(2) 3.80(7) O3 .8139(6) -0.3070(4) .6469(4) 6.9(1) Cl .6064(2) .3726(1) .6764(1) 4.20(3) O41 .652(1) .3583(5) .7846(5) 16.0(3) O42 .5383(9) .2571(5) .6018(5) 10.7(2) O43 .4888(8) .4383(6) .6845(9) 16.1(3) O44 .7689(6) .4405(4) .6620(5) 8.7(2) O12 .7594(4) -.0075(3) .9375(2) 2.96(6) C161 .6321(5) -.0858(3) .9581(3) 2.48(8) C106 .4834(5) -.1837(3) .8615(3) 2.46(8) C105 .3452(6) -.2656(4) .8865(4) 3.5(1) C104 .2066(7) -.3619(4) .8014(4) 4.3(1) C103 .2052(6) -.3795(4) .6881(4) 3.9(1) C102 .3386(6) -.3004(4) .6607(4) 3.3(1) C101 .4781(5) -.2003(4) .7464(3) 2.70(9) O13 .6393(4) -.0781(3) 1.0584(2) 3.20(7) O11 .6006(4) -.1280(3) .7109(2) 3.34(7) N201 .8314(4) .0703(3) .6638(3) 2.51(7) C202 .7382(6) .0066(4) .5538(3) 3.1(1) C203 .7820(7) .0477(4) .4662(4) 3.9(1) C204 .9264(7) .1541(5) .4932(4) 4.1(1) C205 1.0223(6) .2195(4) .6065(4) 3.6(1) C206 .9702(5) .1764(4) .6906(3) 2.62(9) C207 1.0575(6) .2395(4) .8142(3) 2.69(9) C209 1.0526(6) .2294(4) .9966(3) 3.2(1) C210 1.1845(7) .3429(4) 1.0472(4) 4.1(1) C211 1.2550(7) .4047(5) .9796(4) 4.7(1) C212 1.1924(7) .3533(4) .8621(4) 4.1(1) N208 .9877(4) .1796(3) .8820(3) 2.58(7) H202 .625 -.080 .543 4.0* H209 1.001 .194 1.040 4.0* H102 .331 -.307 .583 4.0* H203 .709 -.026 .375 4.0* H104 .081 -.419 .812 4.0* H204 .960 .195 .437 4.0* H210 1.207 .360 1.124 4.0* H103 .081 -.445 .624 4.0* H212 1.250 .389 .814 4.0* HW21 .584 .196 .793 4.0* H211 1.332 .500 1.000 4.0* HW22 .500 .108 .853 4.0* HW11 1.124 -.057 .830 4.0* HW31 .753 -.387 .626 4.0* H205 1.123 .303 .624 4.0* HW32 .712 -.276 .626 4.0* HW12 .956 -.084 .830 4.0* H105 .349 -.255 .964 4.5* 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 O1 Mn O2 174.00(10) yes O1 Mn O11 90.70(10) yes O1 Mn N208 88.40(10) yes O2 Mn O11 91.90(10) yes O2 Mn N208 88.40(10) yes O12 Mn N201 171.0(2) yes O11 Mn N201 94.90(10) yes N201 Mn N208 79.20(10) yes O12 C161 O13 119.1(3) yes C161 C106 C101 123.0(4) yes C102 C101 O11 116.2(4) yes C206 C207 N208 114.5(4) yes O1 Mn O12 95.60(10) yes O1 Mn N201 86.20(10) yes O2 Mn O12 89.60(10) yes O2 Mn N201 88.30(10) yes O12 Mn O11 94.10(10) yes O12 Mn N208 91.90(10) yes O11 Mn N208 174.00(10) yes O12 C161 C106 119.5(4) yes C106 C161 O13 121.4(4) yes C106 C101 O11 124.7(3) yes N201 C206 C207 114.7(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Mn O1 2.225(4) yes Mn O2 2.240(4) yes Mn O12 1.871(4) yes Mn O11 1.830(2) yes Mn N201 2.041(4) yes Mn N208 2.034(3) yes N208 C207 1.354(6) yes O12 C161 1.292(5) yes O13 C161 1.234(5) yes O11 C101 1.341(5) yes C106 C161 1.481(4) yes C206 C207 1.473(5) yes Cl O41 1.391(7) no Cl O42 1.359(5) no Cl O43 1.319(7) no Cl O44 1.385(5) no C106 C105 1.401(6) no C106 C101 1.408(7) no C105 C104 1.378(5) no C104 C103 1.391(8) no C103 C102 1.377(8) no C102 C101 1.405(5) no N201 C202 1.340(4) no N201 C206 1.349(5) no C202 C203 1.385(8) no C203 C204 1.372(6) no C204 C205 1.381(5) no C205 C206 1.378(7) no C207 C212 1.382(5) no C209 C210 1.371(6) no C209 N208 1.346(5) no C210 C211 1.368(8) no C211 C212 1.381(7) no O1 HW11 .859(3) no O1 HW12 .743(4) no O2 HW21 .930(3) no O2 HW22 .949(3) no O3 HW31 .898(4) no O3 HW32 .943(5) no C105 H105 .951(5) no C104 H104 1.089(5) no C103 H103 1.078(4) no C102 H102 .952(5) no C202 H202 1.131(4) no C203 H203 1.178(4) no C204 H204 1.001(5) no C205 H205 1.040(4) no C209 H209 .879(5) no C210 H210 .903(5) no C211 H211 1.076(6) no C212 H212 .947(6) no _journal_paper_doi 10.1107/S0108270195000539