#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/07/2010705.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_2010705 loop_ _publ_author_name 'Hao, Xiang' 'Wei, Yong-Ge' 'Liu, Qun' 'Zhang, Shi-Wei' _publ_section_title Poly[trans-diaquamanganese(II)-\m-(3-pyridinecarboxylato-N:O)-\m-(3-pyridinecarboxylato-O:N)] _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 296 _journal_page_last 298 _journal_paper_doi 10.1107/S0108270199015358 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Mn (C6 H4 N O2 )2 (H2 O)2 ]' _chemical_formula_moiety 'C12 H12 Mn N2 O6' _chemical_formula_structural '[Mn~1/2~(nic)(H~2~O)]~2n~' _chemical_formula_sum 'C12 H12 Mn N2 O6' _chemical_formula_weight 335.18 _chemical_name_common 'manganese(II) nicotinate' _chemical_name_systematic ; Poly[trans-diaquamanganese(II)-\m-(3-pyridinecarboxylato-N:O)-\m-(3-pyridine- carboxylato-O:N)] ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 100.02(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 8.730(2) _cell_length_b 10.189(2) _cell_length_c 7.1470(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 5 _cell_volume 626.0(2) _computing_cell_refinement ; MSC/AFC Diffractometer Control Software ; _computing_data_collection ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1994) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1997)' _computing_molecular_graphics 'XP in SHELXTL (Siemens, 1990)' _computing_publication_material 'CIFTAB in SHELXL97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .950 _diffrn_measured_fraction_theta_max .950 _diffrn_measurement_device_type AFC6S _diffrn_measurement_method 2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71069 _diffrn_reflns_av_R_equivalents .0261 _diffrn_reflns_av_sigmaI/netI .0375 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1961 _diffrn_reflns_theta_full 29.99 _diffrn_reflns_theta_max 29.99 _diffrn_reflns_theta_min 2.37 _diffrn_standards_decay_% .9 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.086 _exptl_absorpt_correction_T_max .850 _exptl_absorpt_correction_T_min .630 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; (Coppens et al., 1965) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.778 _exptl_crystal_density_meas 1.780(3) _exptl_crystal_density_method 'by flotation in CCl~4~/ C~2~H~4~Br~2~' _exptl_crystal_description lamellar _exptl_crystal_F_000 342 _exptl_crystal_size_max .7 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .15 _refine_diff_density_max .465 _refine_diff_density_min -.746 _refine_ls_extinction_coef .071(6) _refine_ls_extinction_method 'SHELXL ' _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 122 _refine_ls_number_reflns 1826 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all .0509 _refine_ls_R_factor_gt .0384 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.1001P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1079 _reflns_number_gt 1527 _reflns_number_total 1826 _reflns_threshold_expression I>2\s(I) _cod_data_source_file br1271.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Psi scan' changed to 'psi-scan' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.1001P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.1001P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2010705 _cod_database_fobs_code 2010705 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 Mn .5000 .5000 .0000 .01773(15) Uani d S 1 . . Mn O1 .58420(18) .54475(14) .29566(19) .0261(3) Uani d . 1 . . O O2 .73856(17) .62313(13) .55220(19) .0251(3) Uani d . 1 . . O O3W .32055(19) .37035(15) .0739(2) .0276(3) Uani d . 1 . . O N .68087(19) .16293(15) .5043(2) .0203(3) Uani d . 1 . . N C1 .6383(2) .28655(17) .4551(2) .0193(3) Uani d . 1 . . C C2 .7343(2) .39390(17) .5054(2) .0181(3) Uani d . 1 . . C C3 .8814(2) .37218(19) .6100(3) .0232(4) Uani d . 1 . . C C4 .9298(2) .2443(2) .6528(3) .0263(4) Uani d . 1 . . C C5 .8263(2) .14336(19) .5963(3) .0232(4) Uani d . 1 . . C C6 .6811(2) .53071(18) .4461(2) .0182(3) Uani d . 1 . . C H1 .534(3) .298(2) .386(3) .022(6) Uiso d . 1 . . H H2 .944(3) .440(3) .641(4) .028(6) Uiso d . 1 . . H H3 1.032(3) .228(3) .723(4) .040(7) Uiso d . 1 . . H H4 .857(3) .053(3) .624(4) .026(6) Uiso d . 1 . . H H5 .303(4) .378(3) .195(5) .052(9) Uiso d . 1 . . H H6 .306(4) .293(3) .033(5) .051(9) 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 Mn .0222(2) .0119(2) .0176(2) .00056(13) -.00093(14) -.00061(12) O1 .0355(8) .0212(6) .0179(6) .0061(6) -.0053(5) -.0002(5) O2 .0316(7) .0157(6) .0250(6) -.0022(5) -.0029(5) -.0014(5) O3W .0393(8) .0173(6) .0265(7) -.0080(6) .0065(6) -.0032(5) N .0217(7) .0158(7) .0220(7) -.0005(5) -.0001(5) .0020(5) C1 .0204(8) .0168(8) .0191(7) -.0008(6) -.0011(6) .0021(6) C2 .0210(8) .0164(8) .0161(7) -.0008(6) .0011(6) .0006(6) C3 .0212(8) .0212(9) .0244(8) -.0037(7) -.0040(6) .0009(7) C4 .0204(8) .0271(9) .0284(9) .0031(7) -.0040(7) .0050(7) C5 .0238(9) .0185(8) .0260(8) .0030(7) .0001(7) .0035(7) C6 .0223(8) .0156(7) .0166(7) -.0011(6) .0031(6) .0005(6) 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' Mn Mn .3368 .7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Mn O1 . 3_665 180.0 ? O1 Mn O3W . . 91.58(6) yes O1 Mn O3W 3_665 . 88.42(6) yes O1 Mn O3W . 3_665 88.42(6) ? O1 Mn O3W 3_665 3_665 91.58(6) ? O3W Mn O3W . 3_665 180.0 ? O1 Mn N . 4_565 91.35(6) yes O1 Mn N 3_665 4_565 88.65(6) yes O3W Mn N . 4_565 94.61(6) yes O3W Mn N 3_665 4_565 85.39(6) yes O1 Mn N . 2_655 88.65(6) ? O1 Mn N 3_665 2_655 91.35(6) ? O3W Mn N . 2_655 85.39(6) yes O3W Mn N 3_665 2_655 94.61(6) ? N Mn N 4_565 2_655 180.0 ? C6 O1 Mn . . 151.30(13) ? C5 N C1 . . 117.62(16) ? C5 N Mn . 2_645 119.45(12) ? C1 N Mn . 2_645 121.23(12) ? N C1 C2 . . 123.01(16) ? C3 C2 C1 . . 118.37(17) ? C3 C2 C6 . . 120.70(16) ? C1 C2 C6 . . 120.93(15) ? C2 C3 C4 . . 119.10(17) ? C5 C4 C3 . . 118.44(17) ? N C5 C4 . . 123.25(17) ? O1 C6 O2 . . 124.74(17) ? O1 C6 C2 . . 118.37(16) ? O2 C6 C2 . . 116.89(16) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn O1 . 2.1617(14) yes Mn O1 3_665 2.1617(14) ? Mn O3W . 2.1830(15) yes Mn O3W 3_665 2.1830(15) ? Mn N 4_565 2.2876(16) yes Mn N 2_655 2.2876(16) ? O1 C6 . 1.255(2) ? O2 C6 . 1.257(2) ? N C5 . 1.339(2) ? N C1 . 1.343(2) ? N Mn 2_645 2.2876(16) ? C1 C2 . 1.387(2) ? C2 C3 . 1.387(2) ? C2 C6 . 1.507(2) ? C3 C4 . 1.387(3) ? C4 C5 . 1.382(3) ?