#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005016.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_2005016 loop_ _publ_author_name 'Lorenzo Luis, P. A.' 'Martin-Zarza, P.' 'Gili, P.' 'Ruiz-P\'erez, C.' 'Hern\'andez-Molina, M.' 'Solans, X.' _publ_section_title ; Five New Chlorochromates of Organic Bases ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1441 _journal_page_last 1448 _journal_paper_doi 10.1107/S0108270196000637 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '(C10 H10 N) [Cr O3 Cl]' _chemical_formula_sum 'C10 H10 Cl Cr N O3' _chemical_formula_weight 279.6 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabC _cell_angle_alpha 104.89(1) _cell_angle_beta 100.34(3) _cell_angle_gamma 92.11(3) _cell_formula_units_Z 2 _cell_length_a 6.748(5) _cell_length_b 7.957(5) _cell_length_c 11.611(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 18 _cell_measurement_theta_min 6 _cell_volume 590.5(6) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.045 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -3 _diffrn_reflns_number 3467 _diffrn_reflns_theta_max 30 _diffrn_standards_decay_% <10 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.18 _exptl_absorpt_correction_type none _exptl_crystal_colour red-orange _exptl_crystal_density_diffrn 1.574 _exptl_crystal_density_method none _exptl_crystal_description prism _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.905 _refine_diff_density_min -1.118 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.341 _refine_ls_hydrogen_treatment 'H atoms see text' _refine_ls_number_parameters 158 _refine_ls_number_reflns 3265 _refine_ls_R_factor_obs 0.0601 _refine_ls_shift/esd_max 0.412 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ;[\s^2^(F~o~^2^)+(0.0927P^2^)+(0.0771P)^-1^] where P = [max(F~o~^2^,0)+2F~c~^2^]/3 ; _refine_ls_wR_factor_obs 0.1578 _reflns_number_observed 2977 _reflns_number_total 3432 _reflns_observed_criterion I>2\s(I) _cod_data_source_file ka1153.cif _cod_data_source_block 3 _cod_original_cell_volume 590.0(10) _cod_database_code 2005016 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cr(1) 0.10212(4) 0.31689(4) 0.23002(3) .0457(1) Cl(1) -0.09261(1) 0.07266(8) 0.17072(7) .0707(2) O(1) 0.0227(3) 0.4343(2) 0.1386(2) .0650(6) O(2) 0.3295(2) 0.2696(3) 0.2239(2) .0683(7) O(3) 0.0799(3) 0.4099(3) 0.3658(2) .0697(7) N(1) 0.7079(3) 0.6443(2) 0.1580(2) .0515(6) C(1) 0.5990(3) 0.6896(2) 0.2486(2) .0458(5) C(2) 0.6587(3) 0.6501(3) 0.3604(2) .0558(7) C(3) 0.5429(4) 0.6978(3) 0.4468(2) .0593(8) C(4) 0.3662(3) 0.7866(3) 0.4279(2) .0544(8) C(5) 0.3093(3) 0.8249(3) 0.3194(2) .0520(7) C(6) 0.4241(3) 0.7781(2) 0.2267(2) .0455(6) C(7) 0.3717(3) 0.8155(3) 0.1133(2) .0535(7) C(8) 0.4885(4) 0.7672(3) 0.0268(2) .0575(7) C(9) 0.6576(4) 0.6799(3) 0.0518(2) .0560(7) C(10) 0.2466(6) 0.8342(5) 0.5274(3) .0742(11) H1 0.81419(27) 0.59009(22) 0.17072(17) ? H2 0.77436(35) 0.59276(30) 0.37527(21) ? H3 0.58119(40) 0.67120(32) 0.52069(21) ? H5 0.19353(32) 0.88252(28) 0.30594(20) ? H7 0.25704(34) 0.87326(29) 0.09692(20) ? H8 0.45430(39) 0.79285(31) -0.04760(20) ? H9 0.73683(37) 0.64598(29) -0.00664(21) ? H101 0.3280(85) 0.8880(81) 0.6166(56) ? H102 0.1825(102) 0.7556(92) 0.5296(57) ? H103 0.1720(96) 0.9275(95) 0.5226(54) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O(1) Cr(1) O(2) 111.80(10) yes O(1) Cr(1) O(3) 111.10(10) yes O(2) Cr(1) O(3) 111.50(10) yes Cl(1) Cr(1) O(1) 107.30(10) yes Cl(1) Cr(1) O(2) 107.70(10) yes Cl(1) Cr(1) O(3) 107.20(10) yes C(1) N(1) C(9) 123.2(2) yes N(1) C(1) C(6) 118.0(2) yes N(1) C(1) C(2) 121.3(2) yes C(3) C(4) C(10) 119.2(2) yes C(3) C(4) C(5) 118.8(2) yes C(5) C(4) C(10) 121.0(3) yes C(4) C(5) C(6) 120.9(2) yes C(1) C(6) C(5) 118.7(2) yes C(2) C(1) C(6) 120.6(2) yes C(1) C(2) C(3) 118.4(2) yes C(2) C(3) C(4) 122.5(2) yes C(5) C(6) C(7) 123.0(2) yes C(1) C(6) C(7) 118.3(2) yes C(6) C(7) C(8) 120.5(2) yes C(7) C(8) C(9) 119.3(2) yes N(1) C(9) C(8) 120.6(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cr(1) Cl(1) 2.1820(10) yes Cr(1) O(1) 1.622(2) yes Cr(1) O(2) 1.603(2) yes Cr(1) O(3) 1.597(2) yes N(1) C(1) 1.372(3) yes N(1) C(9) 1.324(3) yes C(1) C(2) 1.407(3) yes C(1) C(6) 1.416(3) yes C(2) C(3) 1.368(4) yes C(3) C(4) 1.422(4) yes C(4) C(5) 1.364(3) yes C(4) C(10) 1.504(4) yes C(5) C(6) 1.418(3) yes C(6) C(7) 1.411(3) yes C(7) C(8) 1.373(4) yes C(8) C(9) 1.384(4) yes