#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/32/01/4320174.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_4320174 loop_ _publ_author_name 'Emma Johnsen' 'Anthony J. Downs' 'Michael J. Goode' 'Timothy M. Greene' 'Hans-J\"org Himmel' 'Matthias M\"uller' 'Simon Parsons' 'Colin R. Pulham' _publ_contact_author_address ; Inirganic Chemistry LAb South Parks Rd OXFORD OX1 3PD ; _publ_contact_author_email ' ejohnsen@jesus.ox.ac.uk ' _publ_contact_author_fax ' 01865 272690 ' _publ_contact_author_name 'Emma Johnsen' _publ_contact_author_phone ' 01865 272697 ' _publ_section_title ; Some Chemical Properties of Monochlorogallane: Decomposition to Gallium(I) Trichlorogallate(III), Ga+[GaCl3H]-, and Other Reactions ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 4755 _journal_page_last 4761 _journal_volume 40 _journal_year 2001 _chemical_compound_source ; ? ; _chemical_formula_moiety ' H1 Ga2 Cl3 ' _chemical_formula_sum 'Cl3 Ga2 H' _chemical_formula_weight 246.81 _chemical_melting_point ? _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 98-08-11 _audit_creation_method CRYSTALS_ver_07-07-97 _cell_angle_alpha 90. _cell_angle_beta 97.901993(5) _cell_angle_gamma 90. _cell_formula_units_Z 4.00 _cell_length_a 5.730000(1) _cell_length_b 6.787000(1) _cell_length_c 14.508000(1) _cell_measurement_reflns_used 0 _cell_measurement_temperature 0 _cell_measurement_theta_max 0 _cell_measurement_theta_min 0 _cell_volume 558.85167(13) _computing_cell_refinement ; DIP2000 software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_data_collection ; DIP2000 software 'Xpress' (MAC Science, 1989) ; _computing_data_reduction ; DIP2000 software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_molecular_graphics ; CAMERON (Watkin, Prout & Pearce, 1996) ; _computing_publication_material ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _diffrn_ambient_temperature 0 _diffrn_measured_fraction_theta_max 0.945 _diffrn_measurement_device_type ; Enraf-nonius DIP2000 ; _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.00 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 1181 _diffrn_reflns_theta_max 26.51 _diffrn_reflns_theta_min 1.42 _diffrn_standards_decay_% 0.00 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 10.90 _exptl_absorpt_correction_type none _exptl_crystal_colour ' none ' _exptl_crystal_density_diffrn 2.93 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description ' box ' _exptl_crystal_F_000 458.94 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.54 _refine_diff_density_min -0.95 _refine_ls_extinction_coef 24.9(27) _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' _refine_ls_goodness_of_fit_obs 1.0679 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 51 _refine_ls_number_reflns 888 _refine_ls_R_factor_obs 0.0294 _refine_ls_shift/su_max 0.037906 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 1.53 0.641 1.16 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0348 _reflns_limit_h_max 6 _reflns_limit_h_min -6 _reflns_limit_k_max 8 _reflns_limit_k_min 0 _reflns_limit_l_max 18 _reflns_limit_l_min 0 _reflns_number_observed 888 _reflns_number_total 1096 _reflns_observed_criterion >3.00\s(I) _[local]_cod_data_source_file ic010128x.cif _[local]_cod_data_source_block CRYSTALS_cif _[local]_cod_cif_authors_sg_H-M 'P 1 21/n 1 ' _[local]_cod_chemical_formula_sum_orig ' H1 Ga2 Cl3 ' _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. '_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_original_cell_volume 558.85 _cod_database_code 4320174 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 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 Ga1 0.0153(3) 0.0181(2) 0.0135(2) 0.00026(12) 0.00276(15) 0.00031(12) Ga2 0.0332(4) 0.0490(4) 0.0251(3) -0.00595(18) 0.0012(2) -0.00189(19) Cl1 0.0257(5) 0.0148(4) 0.0345(5) -0.0024(3) 0.0054(3) 0.0017(3) Cl2 0.0166(5) 0.0409(6) 0.0256(5) -0.0006(3) 0.0064(3) 0.0002(3) Cl3 0.0291(5) 0.0157(4) 0.0211(4) 0.0009(3) 0.0052(3) -0.0012(3) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type Ga1 1.01627(7) 0.23221(5) 0.08167(2) 0.0156 1.0000 Uani Ga2 1.0071(1) 0.26864(8) 0.35589(3) 0.0360 1.0000 Uani Cl1 0.96292(16) 0.50528(12) 0.15756(7) 0.0249 1.0000 Uani Cl2 1.39672(16) 0.23289(15) 0.06911(6) 0.0274 1.0000 Uani Cl3 0.97778(16) -0.00217(11) 0.18523(6) 0.0218 1.0000 Uani H1 0.88(1) 0.203(8) 0.001(4) 0.043(14) 1.0000 Uiso 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 'Ga ' 0.1630 1.6090 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135 1.7189 International_Tables_Vol_IV_Table_2.2B 'Cl ' 0.1320 0.1590 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 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 Cl1 . Ga1 . Cl2 . 104.24(4) yes Cl1 . Ga1 . Cl3 . 103.39(4) yes Cl2 . Ga1 . Cl3 . 104.35(4) yes Cl1 . Ga1 . H1 . 117.3(24) no Cl2 . Ga1 . H1 . 113.4(25) no Cl3 . Ga1 . H1 . 112.8(23) no 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 Ga1 . Cl1 . 2.1985(9) yes Ga1 . Cl2 . 2.212(1) yes Ga1 . Cl3 . 2.2199(8) yes Ga1 . H1 . 1.32(6) no