#------------------------------------------------------------------------------ #$Date: 2010-03-18 15:49:01 +0000 (Thu, 18 Mar 2010) $ #$Revision: 1043 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000452.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_4000452 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_moiety 'C H4 F Ga O4 P, H2 O' _chemical_formula_sum 'C H6 F Ga O5 P' _[local]_cod_chemical_formula_sum_orig 'C H6 F Ga O5 P ' _chemical_formula_weight 217.75 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.0432(2) _cell_length_b 7.2468(3) _cell_length_c 8.3499(4) _cell_angle_alpha 107.489(2) _cell_angle_beta 92.444(2) _cell_angle_gamma 109.338(2) _cell_volume 271.19(2) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 2719 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 27.48 _exptl_crystal_description Cuboid _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 2.642 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 210 _exptl_absorpt_coefficient_mu 5.338 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.74 _exptl_absorpt_correction_T_max 0.90 _exptl_absorpt_process_details ; Using multiple and symmetry-related data measurements via the program SORTAV See R.H. Blessing, Acta Crysta (1995), A51, 33-38 ; _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enraf Nonius FR591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf Nonius KappaCCD area detector' _diffrn_measurement_method 'Phi & Omega scans to fill Ewald sphere' _diffrn_detector_area_resol_mean 9.091 _diffrn_radiation_probe x-ray _diffrn_reflns_number 3439 _diffrn_reflns_av_R_equivalents 0.0529 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 3.16 _diffrn_reflns_theta_max 27.57 _diffrn_reflns_theta_full 27.57 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measured_fraction_theta_full 0.984 _reflns_number_total 1240 _reflns_number_gt 1150 _reflns_threshold_expression >2sigma(I) _computing_data_reduction 'DENZO (Otwinowski and Minor, 1997) and COLLECT' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+1.0283P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.028(7) _refine_ls_number_reflns 1240 _refine_ls_number_parameters 87 _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.0438 _refine_ls_wR_factor_ref 0.1201 _refine_ls_goodness_of_fit_ref 1.169 _refine_ls_restrained_S_all 1.169 _refine_ls_shift/su_max 0 _refine_diff_density_max 1.249 _refine_diff_density_min -1.423 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_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group _atom_site_disorder_assembly O5 O 0.2419(18) 0.8997(10) 0.4436(8) 0.078(2) Uani 1 d . . . H5 H 0.2221 0.8815 0.5389 0.043(9) Uiso 1 d R . . H6 H 0.2209 0.7833 0.3703 0.043(9) Uiso 1 d R . . P1 P -0.5127(2) 0.45363(16) 0.22397(13) 0.0049(3) Uani 1 d . . . Ga1 Ga 0 1.5 0 0.0042(3) Uani 1 d S . . Ga2 Ga -0.5 1 0 0.0052(3) Uani 1 d S . . F1 F -0.1947(5) 1.2028(4) -0.0589(3) 0.0100(5) Uani 1 d . . . O3 O -0.2690(6) 0.5664(4) 0.1443(4) 0.0058(6) Uani 1 d . . . O1 O -0.4069(6) 0.7814(4) -0.1632(4) 0.0086(6) Uani 1 d . . . C1 C -0.3916(8) 1.5483(7) 0.4497(5) 0.0079(8) Uani 1 d . . . H1 H -0.2196 1.521 0.4702 0.043(9) Uiso 1 calc R . . H2 H -0.343 1.6974 0.4916 0.043(9) Uiso 1 calc R . . O2 O 0.2256(7) 1.5097(5) 0.2005(4) 0.0068(6) Uani 1 d . . . O4 O -0.2237(8) 1.0052(6) 0.1854(5) 0.0212(8) Uani 1 d . . . H3 H -0.2166 0.8774 0.2187 0.043(9) Uiso 1 d R . . H4 H -0.0203 1.0942 0.1872 0.043(9) Uiso 1 d R . . 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 O5 0.132(7) 0.052(4) 0.039(3) 0.009(3) 0.000(4) 0.026(4) P1 0.0025(5) 0.0060(5) 0.0080(5) 0.0028(4) 0.0013(4) 0.0032(4) Ga1 0.0018(4) 0.0052(4) 0.0074(4) 0.0029(3) 0.0013(2) 0.0029(3) Ga2 0.0029(4) 0.0047(4) 0.0092(4) 0.0027(3) 0.0014(2) 0.0022(3) F1 0.0073(12) 0.0060(12) 0.0168(13) 0.0032(10) 0.0041(9) 0.0030(9) O3 0.0041(13) 0.0069(14) 0.0090(14) 0.0049(11) 0.0028(11) 0.0032(11) O1 0.0066(14) 0.0075(14) 0.0117(14) 0.0021(11) 0.0036(11) 0.0034(11) C1 0.0056(18) 0.012(2) 0.0064(18) 0.0022(15) 0.0004(15) 0.0038(15) O2 0.0056(14) 0.0112(15) 0.0075(14) 0.0037(12) 0.0019(11) 0.0072(12) O4 0.0203(19) 0.0201(19) 0.0231(19) 0.0067(15) -0.0013(15) 0.0083(15) _cod_database_code 4000452