#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/64/2006460.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2006460 loop_ _publ_author_name 'Pinheiro, Carlos Bas\'ilio' 'Speziali, Nivaldo L\'ucio' 'Berger, Helmut' _publ_section_title ; Re~6~Se~7~Br~4~ ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1178 _journal_page_last 1180 _journal_volume 53 _journal_year 1997 _chemical_formula_structural 'Re6 (Se7 Br) Br3' _chemical_formula_sum 'Br4 Re6 Se7' _chemical_formula_weight 1989.556 _chemical_melting_point 1223 _symmetry_cell_setting rhombohedral _symmetry_space_group_name_H-M 'R -3 c' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 6 _cell_length_a 9.827(4) _cell_length_b 9.827(4) _cell_length_c 31.658(6) _cell_measurement_reflns_used 33 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 14.97 _cell_measurement_theta_min 8.00 _cell_volume 2647.6(16) _computing_cell_refinement 'SHELXTL/PC (Sheldrick, 1990)' _computing_data_collection 'XSCANS (Siemens, 1991)' _computing_data_reduction 'XRAY72 (Stewart, Kruger, Ammon, Dickinson & Hall, 1972)' _computing_molecular_graphics 'ORTEPIII (Bunnett & Johnson, 1996)' _computing_structure_refinement 'CRYLSQ in XRAY72' _computing_structure_solution 'FOURR in XRAY72' _diffrn_ambient_temperature 295 _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_wavelength 0.56083 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_number 5152 _diffrn_reflns_theta_max 22.5 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 197 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 36.65(4) _exptl_absorpt_correction_T_max 0.029 _exptl_absorpt_correction_T_min 0.015 _exptl_absorpt_correction_type cylinder _exptl_crystal_colour Black _exptl_crystal_density_diffrn 7.49 _exptl_crystal_density_method 'not measuread' _exptl_crystal_description Cylinder _exptl_crystal_F_000 4968 _exptl_crystal_size_rad 0.06 _refine_diff_density_max 1.26 _refine_diff_density_min -2.06 _refine_ls_extinction_coef 0.188(8) _refine_ls_extinction_method 'Larson (1967)' _refine_ls_goodness_of_fit_obs 3.304 _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 28 _refine_ls_number_reflns 689 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs .026 _refine_ls_shift/esd_max 0.005 _refine_ls_shift/esd_mean 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s(F)]' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_obs .037 _reflns_number_observed 681 _reflns_number_total 883 _reflns_observed_criterion refl_observed_if_F_>=3_sigma(F) _[local]_cod_data_source_file br1146.cif _[local]_cod_data_source_block I _[local]_cod_chemical_formula_sum_orig 'Re6 Se7 Br4' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_cell_measurement_temperature' value 'Room Temperature' was changed to '295(2)' - the room/ambient temperature average [293;298] in Kelvins(K) was taken. '_diffrn_ambient_temperature' value '295 (K)' was changed to '295' - the value should be numeric and without a unit designator. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana '_chemical_melting_point' value ' Approximately 1223 K' was changed to '1223' - the value should be numeric and without a unit designator. Adriana Da\