#------------------------------------------------------------------------------ #$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/40/2204095.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_2204095 loop_ _publ_author_name 'Figgis, Brian N.' 'Sobolev, Alexandre N.' _publ_section_title ; Hexacarbonylchromium(0) at 11K ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i93 _journal_page_last i94 _journal_paper_doi 10.1107/S1600536804016174 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '[Cr (C O)6]' _chemical_formula_moiety 'C6 Cr O6' _chemical_formula_sum 'C6 Cr O6' _chemical_formula_weight 220.06 _chemical_name_common 'Chromium hexacarbonyl' _chemical_name_systematic Hexacarbonylchromium(0) _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 11.4740(10) _cell_length_b 10.8940(10) _cell_length_c 6.1885(4) _cell_measurement_reflns_used 14 _cell_measurement_temperature 11.0(5) _cell_measurement_theta_max 38.7 _cell_measurement_theta_min 31.4 _cell_volume 773.55(11) _computing_cell_refinement 'Local diffractometer control software' _computing_data_collection 'Local diffractometer control software' _computing_data_reduction 'PROFIT (Streltsov & Zavodnik, 1989)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Bruker, 1997)' _diffrn_ambient_temperature 11.0(5) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Huber 512 goniometer' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator none _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0227 _diffrn_reflns_av_sigmaI/netI 0.0089 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 27649 _diffrn_reflns_theta_full 50.13 _diffrn_reflns_theta_max 50.13 _diffrn_reflns_theta_min 3.55 _diffrn_standards_decay_% 1 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.471 _exptl_absorpt_correction_T_max 0.6390 _exptl_absorpt_correction_T_min 0.5644 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(Xtal3.7; ,Hall et al., 2000)' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.890 _exptl_crystal_density_meas ? _exptl_crystal_density_method . _exptl_crystal_description Prism _exptl_crystal_F_000 432 _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _refine_diff_density_max 0.840 _refine_diff_density_min -1.001 _refine_ls_extinction_coef 0.069(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.137 _refine_ls_matrix_type full _refine_ls_number_parameters 68 _refine_ls_number_reflns 4212 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.137 _refine_ls_R_factor_all 0.0206 _refine_ls_R_factor_gt 0.0199 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0244P)^2^+0.21P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0539 _refine_ls_wR_factor_ref 0.0543 _reflns_number_gt 4125 _reflns_number_total 4212 _reflns_threshold_expression I>2\s(I) _cod_data_source_file wm6024.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' 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: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2204095 _cod_database_fobs_code 2204095 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Cr 0.372617(6) 0.2500 0.061768(12) 0.00389(2) Uani d S 1 Cr O1 0.22594(4) 0.2500 0.47381(8) 0.01039(6) Uani d S 1 O O2 0.51645(4) 0.2500 -0.35446(7) 0.01016(6) Uani d S 1 O O3 0.53222(3) 0.44722(3) 0.25104(6) 0.01015(4) Uani d . 1 O O4 0.21774(3) 0.45103(3) -0.13004(6) 0.01033(4) Uani d . 1 O C1 0.28088(4) 0.2500 0.31970(8) 0.00716(6) Uani d S 1 C C2 0.46326(4) 0.2500 -0.19848(8) 0.00715(6) Uani d S 1 C C3 0.47212(3) 0.37382(3) 0.18108(6) 0.00707(4) Uani d . 1 C C4 0.27474(3) 0.37558(3) -0.05848(6) 0.00710(4) Uani d . 1 C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cr 0.00430(3) 0.00355(3) 0.00383(3) 0.000 -0.00003(2) 0.000 O1 0.01062(14) 0.01285(15) 0.00771(12) 0.000 0.00275(11) 0.000 O2 0.01084(14) 0.01226(15) 0.00737(12) 0.000 0.00274(11) 0.000 O3 0.01047(10) 0.00890(10) 0.01109(10) -0.00290(8) -0.00135(8) -0.00117(8) O4 0.01011(10) 0.00887(10) 0.01202(10) 0.00248(8) -0.00109(8) 0.00252(8) C1 0.00746(14) 0.00738(14) 0.00666(14) 0.000 0.00037(11) 0.000 C2 0.00761(14) 0.00734(14) 0.00649(14) 0.000 0.00042(11) 0.000 C3 0.00736(10) 0.00656(10) 0.00730(10) -0.00044(8) -0.00025(8) -0.00021(8) C4 0.00736(10) 0.00665(10) 0.00730(10) 0.00040(8) -0.00004(8) 0.00051(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cr C1 O1 . . 179.94(5) no Cr C2 O2 . . 179.45(5) no Cr C3 O3 . . 179.38(4) no Cr C4 O4 . . 179.19(3) no C1 Cr C2 . . 179.45(2) no C1 Cr C3 . . 90.36(2) no C1 Cr C3 . 7_565 90.36(2) no C1 Cr C4 . . 90.09(2) no C1 Cr C4 . 7_565 90.09(2) no C2 Cr C3 . . 90.03(2) no C2 Cr C3 . 7_565 90.03(2) no C2 Cr C4 . . 89.53(2) no C2 Cr C4 . 7_565 89.53(2) no C3 Cr C3 . 7_565 89.54(2) no C3 Cr C4 . . 89.79(2) no C3 Cr C4 . 7_565 179.20(2) no C3 Cr C4 7_565 7_565 89.79(2) no C3 Cr C4 7_565 . 179.20(2) no C4 Cr C4 7_565 . 90.88(2) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cr C1 . 1.9121(5) no Cr C2 . 1.9171(5) no Cr C3 . 1.9152(4) no Cr C3 7_565 1.9152(4) no Cr C4 . 1.9201(4) no Cr C4 7_565 1.9201(4) no C1 O1 . 1.1432(7) no C2 O2 . 1.1421(7) no C3 O3 . 1.1412(5) no C4 O4 . 1.1399(5) no