#------------------------------------------------------------------------------ #$Date: 2016-03-19 00:45:31 +0000 (Sat, 19 Mar 2016) $ #$Revision: 178340 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000020.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_4000020 loop_ _publ_author_name 'Norquist, Alexander J.' 'Welk, Margaret E.' 'Stern, Charlotte L.' 'Poeppelmeier, Kenneth R.' _publ_section_title ; Synthesis of the Neutral (CuF(NC~5~H~5~)~4~)~2~NbOF~5~ Cluster ; _journal_coden_ASTM CMATEX _journal_issue 7 _journal_name_full 'Chemistry of Materials' _journal_page_first 1905 _journal_page_last 1909 _journal_paper_doi 10.1021/cm0001354 _journal_volume 12 _journal_year 2000 _chemical_formula_sum 'C40 H43 Cu2 F8 N8 Nb O2' _chemical_formula_weight 1039.82 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 142 _symmetry_space_group_name_Hall ? _symmetry_space_group_name_H-M 'I 41/a c d ' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 24.691(1) _cell_length_b 24.691(1) _cell_length_c 14.556(1) _cell_measurement_reflns_used 0 _cell_measurement_temperature 153.2 _cell_measurement_theta_max 0.0 _cell_measurement_theta_min 0.0 _cell_volume 8873.5(9) _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows (MSC, 1997)' _computing_publication_material 'teXsan for Windows (MSC, 1997)' _computing_structure_refinement 'teXsan for Windows (MSC, 1997)' _diffrn_ambient_temperature 153.2 _diffrn_measurement_device 'Rigaku CCD' _diffrn_measurement_method ? _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 _diffrn_radiation_detector 'scintillation counter' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.16071 _diffrn_reflns_av_sigmaI/netI 0.303 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 40126 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 28.29 _diffrn_reflns_theta_min 1.16 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.281 _exptl_absorpt_correction_type none _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.557 _exptl_crystal_density_meas ? _exptl_crystal_description needle _exptl_crystal_F_000 4208.00 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.91 _refine_diff_density_min -1.49 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.401 _refine_ls_goodness_of_fit_ref 1.400 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 19 _refine_ls_number_parameters 89 _refine_ls_number_reflns 806 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0515 _refine_ls_R_factor_gt 0.0520 _refine_ls_shift/su_max 4.7600 _refine_ls_shift/su_mean 0.3417 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.0420 _refine_ls_wR_factor_ref 0.0420 _reflns_number_gt 806 _reflns_number_total 3060 _reflns_threshold_expression I>2.00\s(I) _cod_depositor_comments ; Removing incorrect symmetry operators: loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' +x, +y, +z' ' -x, +y,1/2+z' ' -x, +y,1/2+z' '1/4+y,1/4+x,1/4+z' '1/4+y,1/4+x,1/4+z' '3/4-y,1/4+x,3/4+z' '3/4-y,1/4+x,3/4+z' ' +x,1/2-y,1/2+z' ' +x,1/2-y,1/2+z' ' -x,1/2-y, +z' ' -x,1/2-y, +z' '1/4+y,1/4-x,3/4+z' '1/4+y,1/4-x,3/4+z' '3/4-y,1/4-x,1/4+z' '3/4-y,1/4-x,1/4+z' ' -x, -y, -z' ' -x, -y, -z' ' +x, -y,1/2-z' ' +x, -y,1/2-z' '1/4-y,1/4-x,1/4-z' '1/4-y,1/4-x,1/4-z' '3/4+y,1/4-x,3/4-z' '3/4+y,1/4-x,3/4-z' ' -x,1/2+y,1/2-z' ' -x,1/2+y,1/2-z' ' +x,1/2+y, -z' ' +x,1/2+y, -z' '1/4-y,1/4+x,3/4-z' '1/4-y,1/4+x,3/4-z' '3/4+y,1/4+x,1/4-z' '3/4+y,1/4+x,1/4-z' '1/2+x,1/2+y,1/2+z' '1/2+x,1/2+y,1/2+z' '1/2-x,1/2+y, +z' '1/2-x,1/2+y, +z' '3/4+y,3/4+x,3/4+z' '3/4+y,3/4+x,3/4+z' '1/4-y,3/4+x,1/4+z' '1/4-y,3/4+x,1/4+z' '1/2+x, -y, +z' '1/2+x, -y, +z' '1/2-x, -y,1/2+z' '1/2-x, -y,1/2+z' '3/4+y,3/4-x,1/4+z' '3/4+y,3/4-x,1/4+z' '1/4-y,3/4-x,3/4+z' '1/4-y,3/4-x,3/4+z' '1/2-x,1/2-y,1/2-z' '1/2-x,1/2-y,1/2-z' '1/2+x,1/2-y, -z' '1/2+x,1/2-y, -z' '3/4-y,3/4-x,3/4-z' '3/4-y,3/4-x,3/4-z' '1/4+y,3/4-x,1/4-z' '1/4+y,3/4-x,1/4-z' '1/2-x, +y, -z' '1/2-x, +y, -z' '1/2+x, +y,1/2-z' '1/2+x, +y,1/2-z' '3/4-y,3/4+x,1/4-z' '3/4-y,3/4+x,1/4-z' '1/4+y,3/4+x,3/4-z' '1/4+y,3/4+x,3/4-z' The correct operators seem to be derivable from the space group symbol. Saulius Gra\