#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000233.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_4000233 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_sum 'C2 H11 Cr F3 N2 O3 P' _chemical_formula_weight 251.10 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_h-m 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 12.801(2) _cell_length_b 9.3375(14) _cell_length_c 6.5081(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 777.9(2) _cell_formula_units_z 4 _cell_measurement_temperature 100(2) _exptl_crystal_colour Green _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.035 _exptl_crystal_size_min 0.030 _exptl_crystal_density_diffrn 2.144 _exptl_crystal_density_method 'not measured' _exptl_crystal_f_000 508 _exptl_absorpt_coefficient_mu 1.703 _exptl_absorpt_correction_t_min 0.877750 _exptl_absorpt_correction_t_max 0.934982 _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type mok\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 4588 _diffrn_reflns_av_r_equivalents 0.0521 _diffrn_reflns_av_sigmai/neti 0.1237 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.70 _diffrn_reflns_theta_max 28.45 _reflns_number_total 1776 _reflns_number_gt 1100 _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^)+(0.0490p)^2^+0.0000p] 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_abs_structure_details 'flack h d (1983), acta cryst. a39, 876-881' _refine_ls_abs_structure_flack -0.03(6) _refine_ls_number_reflns 1776 _refine_ls_number_parameters 115 _refine_ls_number_restraints 0 _refine_ls_r_factor_all 0.0885 _refine_ls_r_factor_gt 0.0566 _refine_ls_wr_factor_ref 0.1274 _refine_ls_wr_factor_gt 0.1170 _refine_ls_goodness_of_fit_ref 0.879 _refine_ls_restrained_s_all 0.879 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 cr cr 0.80926(8) 0.67722(11) 0.8389(2) 0.0169(3) uani 1 1 d . . . p p 0.74495(17) 0.6611(2) 0.3356(4) 0.0367(5) uani 1 1 d . . . h1 h 0.665(5) 0.766(7) 0.326(14) 0.036(7) uiso 1 1 d . . . f1 f 0.6625(3) 0.6801(4) 0.8484(7) 0.0249(9) uani 1 1 d . . . f2 f 0.8091(3) 0.8843(4) 0.8447(7) 0.0218(9) uani 1 1 d . . . f3 f 0.9603(3) 0.6867(4) 0.8241(7) 0.0229(9) uani 1 1 d . . . o1 o 0.8113(4) 0.6838(6) 0.5388(8) 0.0236(12) uani 1 1 d . . . o2 o 0.8195(4) 0.4664(4) 0.8327(9) 0.0240(11) uani 1 1 d . . . o3 o 0.8176(3) 0.6770(5) 1.1362(9) 0.0253(12) uani 1 1 d . . . n1 n 0.8810(5) 1.0285(6) 1.5017(10) 0.0241(15) uani 1 1 d . . . h1a h 0.8194 1.0564 1.4525 0.036(7) uiso 1 1 calc r . . h1b h 0.9164 1.1046 1.5455 0.036(7) uiso 1 1 calc r . . h1c h 0.8711 0.9683 1.6059 0.036(7) uiso 1 1 calc r . . n2 n 1.0105(4) 0.9775(6) 0.9940(9) 0.0177(13) uani 1 1 d . . . h2a h 0.9667 0.9120 0.9444 0.036(7) uiso 1 1 calc r . . h2b h 1.0681 0.9345 1.0398 0.036(7) uiso 1 1 calc r . . h2c h 1.0274 1.0390 0.8949 0.036(7) uiso 1 1 calc r . . c1 c 0.9408(6) 0.9558(6) 1.3377(14) 0.0222(16) uani 1 1 d . . . h1d h 0.9021 0.8730 1.2896 0.036(7) uiso 1 1 calc r . . h1e h 1.0070 0.9226 1.3925 0.036(7) uiso 1 1 calc r . . c2 c 0.9603(5) 1.0546(6) 1.1630(13) 0.0193(15) uani 1 1 d . . . h2d h 0.8946 1.0949 1.1163 0.036(7) uiso 1 1 calc r . . h2e h 1.0048 1.1327 1.2077 0.036(7) uiso 1 1 calc 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 cr 0.0115(5) 0.0128(5) 0.0265(6) 0.0006(7) 0.0013(7) 0.0004(5) p 0.0373(12) 0.0347(12) 0.0382(13) -0.0008(14) 0.0007(12) 0.0007(11) f1 0.014(2) 0.0186(19) 0.042(3) 0.007(3) -0.0031(19) -0.0020(16) f2 0.017(2) 0.0157(18) 0.033(2) 0.006(2) -0.002(3) -0.0025(16) f3 0.0155(19) 0.024(2) 0.029(2) -0.001(3) -0.0010(19) 0.0012(17) o1 0.018(2) 0.025(3) 0.028(3) 0.005(3) -0.002(2) -0.002(3) o2 0.025(3) 0.019(2) 0.029(3) 0.000(3) 0.001(3) 0.002(2) o3 0.014(2) 0.020(2) 0.041(3) -0.004(3) -0.002(3) -0.007(3) n1 0.025(4) 0.019(3) 0.029(4) 0.008(3) 0.011(3) 0.002(3) n2 0.011(3) 0.019(3) 0.023(3) 0.006(3) -0.002(3) -0.003(2) c1 0.029(4) 0.012(3) 0.026(4) -0.002(4) 0.005(4) 0.004(3) c2 0.019(4) 0.015(3) 0.023(4) -0.002(4) 0.000(4) 0.003(3) _cod_database_code 4000233