#------------------------------------------------------------------------------ #$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176760 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011075.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_2011075 loop_ _publ_author_name 'Harvey, Miguel' 'Baggio, Sergio' 'Suescun, Leopoldo' 'Baggio, Ricardo F.' _publ_section_title ;catena-Poly[[diaqua(1,10-phenanthroline-N,N')cadmium(II)]-\m-(sulfato-O:O')] and catena-poly[[diaqua(2,9-dimethyl-1,10-phenanthroline-N,N')cadmium(II)]-\m-(sulfato-O:O')] ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 811 _journal_page_last 813 _journal_paper_doi 10.1107/S010827010000617X _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Cd (SO4 )(C14 H12 N2 )(H2 O)2 ]' _chemical_formula_moiety 'C14 H16 Cd N2 O6 S' _chemical_formula_sum 'C14 H16 Cd N2 O6 S' _chemical_formula_weight 452.75 _chemical_name_systematic ; ? ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 107.54(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 15.384(3) _cell_length_b 14.826(3) _cell_length_c 6.9260(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 15 _cell_measurement_theta_min 7.5 _cell_volume 1506.3(5) _computing_cell_refinement ; MSC/AFC Diffractometer Control Software ; _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction ; MSC/AFC Diffractometer Control Software ; _computing_molecular_graphics 'XP in SHELXTL/PC (Sheldrick, 1994)' _computing_publication_material ; PARST (Nardelli, 1983) and CSD (Allen & Kennard, 1993) ; _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .480 _diffrn_measured_fraction_theta_max .480 _diffrn_measurement_device 'Rigaku AFC7S Difractometer' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .030 _diffrn_reflns_av_sigmaI/netI .032 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1787 _diffrn_reflns_theta_full 27.50 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 2.75 _diffrn_standards_decay_% <3 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.62 _exptl_absorpt_correction_T_max .82 _exptl_absorpt_correction_T_min .69 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ;(MSC/AFC Diffractometer Control Software; Molecular Structure Corporation, 1988) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.996 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needles _exptl_crystal_F_000 904 _exptl_crystal_size_max .28 _exptl_crystal_size_mid .12 _exptl_crystal_size_min .12 _refine_diff_density_max .63 _refine_diff_density_min -.98 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 120 _refine_ls_number_reflns 1727 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all .028 _refine_ls_R_factor_gt .026 _refine_ls_shift/su_max <0.01 _refine_ls_shift/su_mean <0.01 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.046P)^2^+0.887P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .073 _reflns_number_gt 1622 _reflns_number_total 1727 _reflns_threshold_expression I>2\s(I) _cod_data_source_file bk1526.cif _cod_data_source_block II _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times). '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times). '_geom_bond_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (37 times). 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^)+(0.046P)^2^+0.887P] 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^)+(0.046P)^2^+0.887P] 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 'C 2/c' _cod_database_code 2011075 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' 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 Cd1 .5000 .794924(14) .2500 .02022(11) Uani d S 1 . . Cd S1 .5000 .85489(5) -.2500 .02019(17) Uani d S 1 . . S O1 .47136(16) .79762(11) -.1059(3) .0323(5) Uani d . 1 . . O O2 .42314(13) .91286(13) -.3630(3) .0306(4) Uani d . 1 . . O N1 .40920(13) .66793(13) .2465(3) .0204(4) Uani d . 1 . . N C1 .32243(16) .66774(17) .2518(4) .0257(5) Uani d . 1 . . C C2 .27452(17) .5869(2) .2506(4) .0331(6) Uani d . 1 . . C H2 .2122 .5883 .2509 .040 Uiso d R 1 . . H C3 .3173(2) .50633(19) .2483(4) .0332(5) Uani d . 1 . . C H3 .2848 .4509 .2464 .040 Uiso d R 1 . . H C4 .40871(19) .50436(17) .2497(4) .0259(5) Uani d . 1 . . C C5 .45300(15) .58797(15) .2489(3) .0202(4) Uani d . 1 . . C C6 .4564(2) .42153(16) .2506(4) .0317(5) Uani d . 1 . . C H6 .4259 .3652 .2520 .038 Uiso d R 1 . . H C7 .27682(18) .7558(2) .2607(5) .0342(6) Uani d . 1 . . C H7A .2875 .7963 .1620 .041 Uiso calc R 1 . . H H7B .3012 .7815 .3934 .041 Uiso calc R 1 . . H H7C .2125 .7464 .2326 .041 Uiso calc R 1 . . H O1W .59967(14) .91276(13) .2630(3) .0307(4) Uani d D 1 . . O H1WA .595(3) .968(2) .319(5) .049(11) Uiso d D 1 . . H H1WB .588(3) .917(3) .123(4) .058(12) Uiso d 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 Cd1 .02435(15) .01681(15) .02132(15) .000 .00965(10) .000 S1 .0278(4) .0172(4) .0183(3) .000 .0110(3) .000 O1 .0478(12) .0291(10) .0224(10) -.0146(7) .0143(9) -.0012(6) O2 .0325(9) .0305(9) .0293(9) .0084(7) .0102(7) -.0005(7) N1 .0204(9) .0217(9) .0197(9) -.0013(7) .0068(7) .0010(7) C1 .0251(11) .0306(13) .0218(10) -.0030(9) .0077(9) -.0002(9) C2 .0255(12) .0367(14) .0395(14) -.0084(10) .0134(11) .0010(11) C3 .0369(13) .0309(13) .0315(13) -.0153(11) .0096(11) .0014(10) C4 .0349(12) .0220(11) .0202(11) -.0059(10) .0074(9) .0011(9) C5 .0275(12) .0194(10) .0142(9) -.0020(8) .0070(8) -.0007(7) C6 .0492(15) .0176(11) .0267(12) -.0049(10) .0091(11) .0007(9) C7 .0263(12) .0358(15) .0438(15) -.0015(10) .0153(11) .0006(11) O1W .0369(10) .0236(9) .0334(10) -.0043(8) .0133(8) -.0051(8) 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' S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -.8075 1.2024 '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 O1W Cd1 O1W . 2_655 81.62(10) n O1W Cd1 N1 . . 175.39(7) n O1W Cd1 N1 2_655 . 102.78(8) n O1W Cd1 N1 . 2_655 102.78(8) n O1W Cd1 N1 2_655 2_655 175.39(7) n N1 Cd1 N1 . 2_655 72.86(10) n O1W Cd1 O1 . 2_655 91.92(8) n O1W Cd1 O1 2_655 2_655 86.62(7) n N1 Cd1 O1 . 2_655 87.00(7) n N1 Cd1 O1 2_655 2_655 94.56(7) n O1W Cd1 O1 . . 86.62(7) n O1W Cd1 O1 2_655 . 91.92(8) n N1 Cd1 O1 . . 94.56(7) n N1 Cd1 O1 2_655 . 87.00(7) n O1 Cd1 O1 2_655 . 178.07(8) n O1 S1 O1 2_654 . 109.71(15) n O1 S1 O2 2_654 . 109.29(11) n O1 S1 O2 . . 109.75(12) n O1 S1 O2 2_654 2_654 109.75(12) n O1 S1 O2 . 2_654 109.29(11) n O2 S1 O2 . 2_654 109.03(16) n S1 O1 Cd1 . . 135.52(11) n C1 N1 C5 . . 119.3(2) n C1 N1 Cd1 . . 126.51(17) n C5 N1 Cd1 . . 114.14(14) n N1 C1 C2 . . 121.6(2) n N1 C1 C7 . . 118.8(2) n C2 C1 C7 . . 119.6(2) n C3 C2 C1 . . 119.4(2) n C2 C3 C4 . . 120.2(2) n C3 C4 C5 . . 117.7(2) n C3 C4 C6 . . 122.0(2) n C5 C4 C6 . . 120.3(2) n N1 C5 C4 . . 121.7(2) n N1 C5 C5 . 2_655 119.43(12) n C4 C5 C5 . 2_655 118.85(15) n C6 C6 C4 2_655 . 120.82(16) n 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 Cd1 O1W . 2.308(2) y Cd1 O1W 2_655 2.308(2) n Cd1 N1 . 2.340(2) y Cd1 N1 2_655 2.340(2) n Cd1 O1 2_655 2.370(2) n Cd1 O1 . 2.370(2) y S1 O1 2_654 1.4751(18) n S1 O1 . 1.4751(18) y S1 O2 . 1.4804(18) y S1 O2 2_654 1.4804(19) n N1 C1 . 1.346(3) n N1 C5 . 1.361(3) n C1 C2 . 1.406(4) n C1 C7 . 1.493(4) n C2 C3 . 1.366(4) n C3 C4 . 1.403(4) n C4 C5 . 1.415(3) n C4 C6 . 1.430(4) n C5 C5 2_655 1.442(4) n C6 C6 2_655 1.342(6) n loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O1W H1WA O2 5_675 .92(3) 1.82(3) 2.726(3) 165(3) O1W H1WB O2 2_654 .93(3) 1.76(3) 2.686(3) 171(3)