#------------------------------------------------------------------------------ #$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $ #$Revision: 211332 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/11/54/7115404.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7115404 loop_ _publ_author_name 'Hodgson, Sarah A.' 'Adamson, Jasper' 'Hunt, Sarah J.' 'Cliffe, Matthew J.' 'Cairns, Andrew B.' 'Thompson, Amber L.' 'Tucker, Matthew G.' 'Funnell, Nicholas P.' 'Goodwin, Andrew L.' _publ_section_title ; Negative area compressibility in silver(I) tricyanomethanide. ; _journal_issue 40 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 5264 _journal_page_last 5266 _journal_paper_doi 10.1039/c3cc47032f _journal_volume 50 _journal_year 2014 _chemical_absolute_configuration unk _chemical_compound_source 'Sigma Aldrich and Alfa Aeser' _chemical_formula_moiety 'C4 Ag1 N3' _chemical_formula_sum 'C4 Ag N3' _chemical_formula_weight 197.93 _space_group_IT_number 46 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'I 2 -2a' _symmetry_space_group_name_H-M 'I m a 2' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.0260(6) _cell_length_b 9.9680(10) _cell_length_c 6.2459(4) _cell_measurement_reflns_used 490 _cell_measurement_temperature 200 _cell_measurement_theta_max 29 _cell_measurement_theta_min 3 _cell_volume 499.69(7) _computing_cell_refinement 'CrysAlis, (Oxford Diffraction, 2002)' _computing_data_collection 'SuperNova, (Oxford Diffraction, 2010)' _computing_data_reduction 'CrysAlis, (Oxford Diffraction, 2002)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 200 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.879 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Oxford Diffraction SuperNova' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 855 _diffrn_reflns_theta_full 26.873 _diffrn_reflns_theta_max 29.395 _diffrn_reflns_theta_min 3.259 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.894 _exptl_absorpt_correction_T_max 0.84 _exptl_absorpt_correction_T_min 0.59 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis, (Oxford Diffraction, 2002)' _exptl_crystal_colour grey _exptl_crystal_density_diffrn 2.631 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 368 _exptl_crystal_size_max 0.094 _exptl_crystal_size_mid 0.052 _exptl_crystal_size_min 0.044 _refine_diff_density_max 0.60 _refine_diff_density_min -0.78 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0248 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 43 _refine_ls_number_reflns 534 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0341 _refine_ls_R_factor_gt 0.0300 _refine_ls_shift/su_max 0.0004195 _refine_ls_shift/su_mean 0.0000180 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 1.79P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0626 _refine_ls_wR_factor_gt 0.0602 _refine_ls_wR_factor_ref 0.0626 _reflns_limit_h_max 10 _reflns_limit_h_min 0 _reflns_limit_k_max 13 _reflns_limit_k_min 0 _reflns_limit_l_max 7 _reflns_limit_l_min -8 _reflns_number_gt 491 _reflns_number_total 534 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 2.84 _oxford_diffrn_Wilson_scale 0.26 _oxford_refine_ls_r_factor_ref 0.0341 _oxford_refine_ls_scale 2.03(2) _oxford_reflns_number_all 534 _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _cod_data_source_file c3cc47032f.txt _cod_data_source_block global7 _cod_original_sg_symbol_H-M 'I m a 2 ' _cod_original_formula_sum 'C4 Ag1 N3' _cod_database_code 7115404 _iucr_refine_instruction_details_constraints ; BLOCK SCALE X'S, U'S END ; _iucr_refine_instruction_details_restraints ; NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,y+1/2,z+1/2 -x+1/2,y,z -x+1,y+1/2,z+1/2 x+1/2,-y,z x+1,-y+1/2,z+1/2 -x,-y,z -x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Ag1 Ag 0.2500 0.64951(6) 0.5567(3) 0.0355 1.0000 Uani S T N1 N 0.2500 0.5137(9) 0.8294(14) 0.0469 1.0000 Uani S T C1 C 0.2500 0.4521(11) 0.9863(14) 0.0299 1.0000 Uani S T N2 N 0.4697(7) 0.6829(5) 0.3418(9) 0.0371 1.0000 Uani . . C2 C 0.5982(8) 0.6549(6) 0.2696(9) 0.0263 1.0000 Uani . . C3 C 0.7500 0.6211(10) 0.1787(13) 0.0277 1.0000 Uani S T loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0316(3) 0.0437(4) 0.0314(3) 0.0080(6) 0.0000 0.0000 N1 0.038(4) 0.055(5) 0.048(4) 0.026(4) 0.0000 0.0000 C1 0.018(4) 0.032(5) 0.040(5) 0.006(4) 0.0000 0.0000 N2 0.036(3) 0.037(3) 0.038(3) -0.008(3) 0.005(3) -0.002(2) C2 0.031(3) 0.023(3) 0.025(3) 0.003(2) -0.001(2) -0.005(2) C3 0.030(4) 0.030(6) 0.022(4) -0.009(4) 0.0000 0.0000 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156 5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N2 3_555 Ag1 N1 . 124.14(17) yes N2 3_555 Ag1 N2 . 103.8(3) yes N1 . Ag1 N2 . 124.14(17) yes Ag1 . N1 C1 . 173.6(9) yes C3 5_466 C1 N1 . 179.2(10) yes Ag1 . N2 C2 . 153.8(5) yes N2 . C2 C3 . 178.7(7) yes C1 5_564 C3 C2 . 118.5(4) yes C1 5_564 C3 C2 3_655 118.5(4) yes C2 . C3 C2 3_655 123.1(8) yes 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 Ag1 N2 3_555 2.241(6) yes Ag1 N1 . 2.176(8) yes Ag1 N2 . 2.241(6) yes N1 C1 . 1.156(12) yes C1 C3 5_466 1.406(12) yes N2 C2 . 1.160(8) yes C2 C3 . 1.386(7) yes