#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/7103195.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_7103195 loop_ _publ_author_name 'Chippindale, Ann M' 'Head, Laura E' 'Hibble, Simon J' _publ_section_title ; Simple linear asymmetrical complexes of silver(I): NC-Ag-NH3 and Br-Ag-NH3. ; _journal_issue 26 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 3010 _journal_page_last 3012 _journal_year 2008 _chemical_compound_source ; ? ; _chemical_formula_moiety ' Ag Br H3 N' _chemical_formula_sum 'Ag Br H3 N' _[local]_cod_chemical_formula_sum_orig ' Ag Br H3 N ' _chemical_formula_weight 204.80 _chemical_name_systematic ; Ag(Br)(NH3) ; _space_group_IT_number 11 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 08-31-01 _audit_creation_method CRYSTALS_ver_12-03-99 _cell_angle_alpha 90 _cell_angle_beta 97.553(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.1931(3) _cell_length_b 5.8730(3) _cell_length_c 6.7570(4) _cell_measurement_reflns_used 1400 _cell_measurement_temperature 100 _cell_measurement_theta_max 32 _cell_measurement_theta_min 5 _cell_volume 164.955(18) _computing_cell_refinement ; CrysAlisPro ; _computing_data_collection ; CrysAlisPro, (Oxford Diffraction, 2006) ; _computing_data_reduction ; CrysAlisPro ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_ambient_temperature 100(1) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.910 _diffrn_measurement_device_type ; Oxford Diffraction Gemini S Ultra ; _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 0.022 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 1409 _diffrn_reflns_theta_full 30.006 _diffrn_reflns_theta_max 32.092 _diffrn_reflns_theta_min 4.616 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 17.922 _exptl_absorpt_correction_T_max 0.59 _exptl_absorpt_correction_T_min 0.14 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; ABSPACK; (Oxford Diffraction, 2006) ; _exptl_crystal_colour ' colourless ' _exptl_crystal_density_diffrn 4.123 _exptl_crystal_description ' plate ' _exptl_crystal_F_000 184.000 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _refine_diff_density_max 1.03 _refine_diff_density_min -2.45 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.8882 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 24 _refine_ls_number_reflns 464 _refine_ls_R_factor_all 0.0317 _refine_ls_R_factor_gt 0.0264 _refine_ls_shift/su_max 0.009306 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method = Prince modified Chebychev polynomial, (Watkin, 1994) W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 30.4 -26.9 22.3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0295 _refine_ls_wR_factor_gt 0.0295 _refine_ls_wR_factor_ref 0.0295 _reflns_limit_h_max 5 _reflns_limit_h_min -5 _reflns_limit_k_max 8 _reflns_limit_k_min 0 _reflns_limit_l_max 9 _reflns_limit_l_min 0 _reflns_number_gt 464 _reflns_number_total 575 _reflns_threshold_expression I>3.00u(I) _[local]_cod_data_source_file b803500h.txt _[local]_cod_data_source_block CRYSTALS3_cif _[local]_cod_cif_authors_sg_H-M 'P 1 21/m 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z x,-y+1/2,z 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 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B '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_IV_Table_2.2B 'Br ' -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328 2.9557 International_Tables_Vol_IV_Table_2.2B '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_IV_Table_2.2B 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_attached_hydrogens Ag1 Ag 0.66743(9) 0.2500 0.03322(5) 0.0168 1.0000 Uani . Br1 Br 1.0431(1) 0.2500 -0.23183(7) 0.0116 1.0000 Uani . N1 N 0.4612(11) 0.2500 0.3150(7) 0.0154 1.0000 Uani . H1 H 0.605(16) 0.2500 0.416(9) 0.0500 1.0000 Uiso . H2 H 0.356(13) 0.374(6) 0.314(8) 0.0500 1.0000 Uiso . 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 0.0175(2) 0.0193(2) 0.0144(2) 0.0000 0.00478(13) 0.0000 Br1 0.0098(2) 0.0126(2) 0.0121(2) 0.0000 0.00043(15) 0.0000 N1 0.0146(18) 0.0148(18) 0.0154(19) 0.0000 -0.0031(14) 0.0000 loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1 . Ag1 2_655 3.2604(3) yes Ag1 . Br1 1_455 2.9714(5) yes Ag1 . Br1 . 2.5358(5) yes Ag1 . N1 . 2.192(5) yes N1 . H1 . 0.85(6) no N1 . H2 . 0.85(4) no N1 . H2 4_555 0.85(4) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Br1 . Ag1 . N1 . 165.01(12) yes Ag1 . N1 . H1 . 112.4(64) no Ag1 . N1 . H2 . 105.1(43) no H1 . N1 . H2 . 108.4(29) no Ag1 . N1 . H2 4_555 105.1(43) no H1 . N1 . H2 4_555 108.4(29) no H2 . N1 . H2 4_555 117.5(88) no _cod_database_code 7103195