#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011772.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_2011772 loop_ _publ_author_name 'Yu, Wen Tao' 'Wang, Xin Qiang' 'Xu, Dong' 'Lu, Meng Kai' 'Yuan, Duo Rong' _publ_section_title ; Tetrathioureamercury(II) tetrathiocyanatomanganate(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 145 _journal_page_last 146 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Hg (C H4 N2 S)4] [Mn (N C S)4]' _chemical_formula_moiety 'C4 H16 Hg N8 S4 2+ , C4 Mn N4 S4 2-' _chemical_formula_sum 'C8 H16 Hg Mn N12 S8' _chemical_formula_weight 792.32 _chemical_name_systematic ; Tetrathioureamercury(II) tetrathiocyanatomanganate(II) ; _space_group_IT_number 82 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _audit_creation_method SHELXTL _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 17.4297(8) _cell_length_b 17.4297(8) _cell_length_c 4.1754(3) _cell_measurement_reflns_used 36 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12.60 _cell_measurement_theta_min 4.69 _cell_volume 1268.46(12) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1996)' _computing_data_reduction XSCANS _computing_molecular_graphics SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Bruker, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .997 _diffrn_measured_fraction_theta_max .997 _diffrn_measurement_device_type 'Bruker P4' _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 .025 _diffrn_reflns_av_sigmaI/netI .042 _diffrn_reflns_limit_h_max 1 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 1 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 1492 _diffrn_reflns_theta_full 29.95 _diffrn_reflns_theta_max 29.95 _diffrn_reflns_theta_min 2.34 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 7.223 _exptl_absorpt_correction_T_max .236 _exptl_absorpt_correction_T_min .181 _exptl_absorpt_correction_type \y-scan _exptl_absorpt_process_details 'XSCANS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.074 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 762 _exptl_crystal_size_max .26 _exptl_crystal_size_mid .22 _exptl_crystal_size_min .20 _refine_diff_density_max .70 _refine_diff_density_min -1.02 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack .008(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 68 _refine_ls_number_reflns 1374 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all .035 _refine_ls_R_factor_gt .033 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.118P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .080 _reflns_number_gt 1337 _reflns_number_total 1374 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk1404.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M I-4 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' 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_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' 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 ; _cod_database_code 2011772 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 Hg1 0 0.5 0.25 .03778(13) Uani d S 1 . . Hg Mn1 0 0 0 .0526(7) Uani d S 1 . . Mn C1 .1269(3) -0.0982(3) -0.382(2) .0416(14) Uani d . 1 . . C C2 .1938(3) 0.4517(4) 0.4411(19) .0411(15) Uani d . 1 . . C N1 .0793(3) -0.0646(3) -0.258(5) .0561(15) Uani d . 1 . . N N2 .2657(3) 0.4714(4) 0.501(2) .061(2) Uani d . 1 . . N H2A .3025 0.4411 0.4484 .073 Uiso calc R 1 . . H H2B .2755 0.5144 0.5936 .073 Uiso calc R 1 . . H N3 .1800(3) 0.3870(3) 0.303(3) .060(3) Uani d . 1 . . N H3A .2174 0.3572 0.2507 .072 Uiso calc R 1 . . H H3B .1335 0.3736 0.2622 .072 Uiso calc R 1 . . H S1 .19485(12) -0.14458(13) -0.5666(7) .0599(5) Uani d . 1 . . S S2 .12388(8) 0.51356(9) 0.5818(5) .0397(4) Uani d . 1 . . S 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 Hg1 .03218(14) .03218(14) .0490(2) 0 0 0 Mn1 .0330(5) .0330(5) .092(2) 0 0 0 C1 .035(3) .035(3) .054(4) -.006(2) -.007(3) .005(3) C2 .029(2) .038(3) .056(4) .002(2) -.001(3) .016(3) N1 .045(2) .046(2) .077(4) -.001(2) .007(7) .008(7) N2 .025(2) .056(4) .102(6) .004(2) -.004(3) -.003(4) N3 .035(2) .047(2) .098(8) .0108(19) -.008(4) -.019(5) S1 .0491(9) .0570(10) .0736(14) -.0035(8) .0090(10) -.0125(11) S2 .0284(6) .0365(7) .0542(10) .0003(5) -.0028(7) -.0025(7) 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 Hg1 S2 7_455 2.5762(16) ? Hg1 S2 . 2.5762(16) yes Hg1 S2 2_565 2.5762(16) ? Hg1 S2 8 2.5762(16) ? Mn1 N1 4 2.083(12) ? Mn1 N1 3 2.083(12) ? Mn1 N1 . 2.083(12) yes Mn1 N1 2 2.083(12) ? C1 N1 . 1.141(13) yes C1 S1 . 1.627(7) yes C2 N3 . 1.291(10) yes C2 N2 . 1.324(8) yes C2 S2 . 1.729(7) yes 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' S S .1246 .1234 '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' Hg Hg -2.3894 9.2266 '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 S2 Hg1 S2 7_455 . 106.81(4) yes S2 Hg1 S2 7_455 2_565 106.81(4) ? S2 Hg1 S2 . 2_565 114.94(8) yes S2 Hg1 S2 7_455 8 114.94(8) ? S2 Hg1 S2 . 8 106.81(4) ? S2 Hg1 S2 2_565 8 106.81(4) ? N1 Mn1 N1 4 3 117.8(10) yes N1 Mn1 N1 4 . 105.5(4) yes N1 Mn1 N1 3 . 105.5(4) ? N1 Mn1 N1 4 2 105.5(4) ? N1 Mn1 N1 3 2 105.5(4) ? N1 Mn1 N1 . 2 117.8(10) ? N1 C1 S1 . . 178.6(10) yes N3 C2 N2 . . 119.2(6) yes N3 C2 S2 . . 124.5(5) yes N2 C2 S2 . . 116.2(6) yes C1 N1 Mn1 . . 174.7(12) yes C2 S2 Hg1 . . 110.5(3) yes 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 _geom_hbond_publ_flag N2 H2B S1 6_556 .86 2.726 3.584(8) 175.33 yes N3 H3A S1 7_554 .86 2.684 3.515(7) 162.67 yes N3 H3B S2 7_455 .86 2.537 3.322(8) 152.08 yes _cod_database_fobs_code 2011772