#------------------------------------------------------------------------------ #$Date: 2008-02-07 20:40:15 +0000 (Thu, 07 Feb 2008) $ #$Revision: 100 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000454.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_4000454 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_moiety '2(C3.41 H5.41 F Ga O4 P)' _chemical_formula_sum 'C6.82 H10.82 F2 Ga2 O8 P2' _chemical_formula_weight 460.25 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 4.9587(15) _cell_length_b 7.078(2) _cell_length_c 10.024(3) _cell_angle_alpha 92.404(5) _cell_angle_beta 92.955(5) _cell_angle_gamma 109.187(5) _cell_volume 331.19(17) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2399 _cell_measurement_theta_min 3.45 _cell_measurement_theta_max 29.21 _cell_measurement_wavelength 0.6889 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _exptl_crystal_density_diffrn 2.308 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 225.8 _exptl_absorpt_coefficient_mu 4.373 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.89 _exptl_absorpt_correction_T_max 1.00 _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_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.6889 _diffrn_radiation_monochromator Si(111) _diffrn_radiation_probe x-ray _diffrn_radiation_type Synchrotron _diffrn_radiation_source 'Daresbury SRS Station 9.8' _diffrn_measurement_device_type 'Bruker AXS SMART 1K CCD diffractometer' _diffrn_measurement_method 'omega rotation with narrow frames' _diffrn_detector_area_resol_mean 8.192 _diffrn_standards_number 0 _diffrn_reflns_av_R_equivalents 0.0166 _diffrn_reflns_av_unetI/netI 0.0238 _diffrn_reflns_number 3478 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 29.53 _diffrn_reflns_theta_full 29.53 _diffrn_measured_fraction_theta_full 0.88 _diffrn_measured_fraction_theta_max 0.88 _reflns_number_total 1782 _reflns_number_gt 1595 _reflns_threshold_expression >2sigma(I) _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^)+(0.0475P)^2^+0.2731P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 1782 _refine_ls_number_parameters 105 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0324 _refine_ls_R_factor_gt 0.0281 _refine_ls_wR_factor_ref 0.0758 _refine_ls_wR_factor_gt 0.0736 _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_restrained_S_all 1.069 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.721 _refine_diff_density_min -1.117 _refine_diff_density_rms 0.135 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ga1 Ga 0 1 1 0.00745(10) Uani 1 2 d S . . Ga2 Ga 0.5 1.5 1 0.00962(11) Uani 1 2 d S . . P1 P 0.39967(12) 0.84839(8) 0.82450(6) 0.00825(13) Uani 1 1 d . . . F1 F 0.1778(3) 1.2728(2) 0.95278(15) 0.0147(3) Uani 1 1 d . . . O1 O 0.6712(3) 1.0077(2) 0.88863(16) 0.0100(3) Uani 1 1 d . . . O2 O 0.2847(4) 1.5866(3) 1.14438(18) 0.0161(4) Uani 1 1 d . . . H1 H 0.1122 1.5142 1.1521 0.030(4) Uiso 1 1 d R . . H2 H 0.298 1.715 1.1425 0.030(4) Uiso 1 1 d R . . O3 O 0.3477(4) 0.6397(3) 0.87623(18) 0.0148(3) Uani 1 1 d . . . O4 O 0.1363(3) 0.9102(3) 0.84057(17) 0.0123(3) Uani 1 1 d . . . C1 C 0.4488(6) 0.8253(4) 0.6502(3) 0.0139(6) Uani 0.853(6) 1 d P . . H3 H 0.4594 0.9506 0.6115 0.030(4) Uiso 0.853(6) 1 calc PR . . H4 H 0.6309 0.8047 0.6402 0.030(4) Uiso 0.853(6) 1 calc PR . . C2 C 0.2172(6) 0.6572(4) 0.5719(3) 0.0145(6) Uani 0.853(6) 1 d P . . C3 C 0.1989(6) 0.4572(5) 0.5850(3) 0.0171(6) Uani 0.853(6) 1 d P . . H5 H 0.3321 0.4272 0.6415 0.030(4) Uiso 0.853(6) 1 calc PR . . C4 C 0.0170(6) 0.6961(4) 0.4858(3) 0.0172(6) Uani 0.853(6) 1 d P . . H6 H 0.0277 0.8282 0.4752 0.030(4) Uiso 0.853(6) 1 calc PR . . 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 0.00254(16) 0.00557(16) 0.01290(18) -0.00118(12) 0.00030(11) -0.00023(12) Ga2 0.00413(17) 0.00598(17) 0.01694(19) 0.00010(12) 0.00020(12) -0.00062(12) P1 0.0037(2) 0.0073(2) 0.0126(3) -0.00149(19) 0.00020(18) 0.00062(19) F1 0.0089(6) 0.0082(6) 0.0239(7) 0.0020(5) -0.0012(5) -0.0010(5) O1 0.0023(7) 0.0094(7) 0.0163(8) -0.0019(6) -0.0011(6) -0.0001(5) O2 0.0112(8) 0.0158(8) 0.0212(9) 0.0010(7) 0.0031(7) 0.0041(7) O3 0.0102(8) 0.0099(7) 0.0221(9) 0.0009(6) -0.0048(6) 0.0014(6) O4 0.0052(7) 0.0164(8) 0.0149(8) -0.0034(6) 0.0002(6) 0.0037(6) C1 0.0084(12) 0.0160(13) 0.0130(12) -0.0024(10) 0.0025(9) -0.0016(10) C2 0.0107(12) 0.0173(13) 0.0132(13) -0.0041(10) 0.0019(10) 0.0020(10) C3 0.0142(13) 0.0185(14) 0.0173(14) -0.0036(11) -0.0027(10) 0.0047(11) C4 0.0159(14) 0.0145(13) 0.0206(14) -0.0027(10) 0.0013(11) 0.0047(10)