# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'ROUSSEL, Pascal' _publ_contact_author_email pascal.roussel@ensc-lille.fr _publ_section_title ; Ba8Co2Mn6ClO22, a quasi-1D hexagonal perovskite polytype containing new 8H-blocks ; loop_ _publ_author_name M.IORGULESCU H.KABBOUR N.TANCRET O.MentrA P.ROUSSEL # Attachment '- Ba8Mn6Co2ClO22.cif' #======================================================================= data_(I) _database_code_depnum_ccdc_archive 'CCDC 768968' #TrackingRef '- Ba8Mn6Co2ClO22.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'Ba8 Cl Co2 Mn6 O22' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Ba8 Cl1 Co2 Mn6 O22' _chemical_formula_weight 1933.6 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P -6 m 2' _symmetry_space_group_name_Hall 'P -6 2' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 x,y,-z 5 -y,x-y,-z 6 -x+y,-x,-z 7 -y,-x,z 8 -x+y,y,z 9 x,x-y,z 10 -y,-x,-z 11 -x+y,y,-z 12 x,x-y,-z _cell_length_a 5.7207(2) _cell_length_b 5.7207(2) _cell_length_c 19.4099(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 550.11(4) _cell_formula_units_Z 1 _cell_measurement_reflns_used 9802 _cell_measurement_theta_min 3.15 _cell_measurement_theta_max 45.25 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 5.8349 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 845 _exptl_absorpt_coefficient_mu 19.038 _exptl_crystal_description irregular _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _exptl_crystal_size_rad ? _exptl_crystal_colour black _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_absorpt_correction_T_min 0.413 _exptl_absorpt_correction_T_max 0.749 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator ? _diffrn_measurement_device ? _diffrn_measurement_device_type ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number 45059 _diffrn_reflns_theta_min 2.1 _diffrn_reflns_theta_max 45.42 _diffrn_reflns_theta_full 45.26 _diffrn_measured_fraction_theta_max 0.9885 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0393 _diffrn_reflns_av_sigmaI/netI 0.0141 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 1879 _reflns_number_gt 1763 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0326 _refine_ls_wR_factor_gt 0.0569 _refine_ls_R_factor_all 0.0356 _refine_ls_wR_factor_ref 0.0571 _refine_ls_goodness_of_fit_ref 3.50 _refine_ls_goodness_of_fit_gt 3.60 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 1879 _refine_ls_number_parameters 54 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0005 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 6.13 _refine_diff_density_min -6.03 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 Cl 0.148 0.159 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 Mn 0.337 0.728 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 11.2819 5.3409 7.3573 0.3432 3.0193 17.867399 2.2441 83.754303 1.0896 Co 0.349 0.972 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.169197 1.0118 Ba -0.324 2.282 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 20.3361 3.216 19.297001 0.2756 10.888 20.2073 2.6959 167.201996 2.7731 _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' _computing_molecular_graphics ? _computing_publication_material 'Jana2006 (Petricek, Dusek & Palatinus, 2006)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba -0.666667 -0.333333 -0.26610(3) Uani 0.00830(12) 2 1 d . . . Ba2 Ba 0 0 -0.38266(3) Uani 0.01028(14) 2 1 d . . . Ba3 Ba 0 0 -0.84689(3) Uani 0.00743(11) 2 1 d . . . Ba4 Ba -0.333333 -0.666667 0 Uani 0.0168(2) 1 1 d . . . Ba5 Ba -0.666667 -0.333333 -0.5 Uani 0.00960(17) 1 1 d . . . Mn1 Mn -0.333333 -0.666667 -0.43735(7) Uani 0.0040(2) 2 1 d . . . Mn2 Mn -0.333333 -0.666667 -0.31241(7) Uani 0.0034(2) 2 1 d . . . Mn3 Mn -0.333333 -0.666667 -0.18292(7) Uani 0.0029(2) 2 1 d . . . Co1 Co 0.333333 -0.333333 -0.09055(7) Uani 0.0072(2) 2 1 d . . . Cl1 Cl 0 0 -1 Uani 0.0323(16) 1 1 d . . . O1 O -0.1875(4) -0.8125(4) -0.2508(2) Uani 0.0089(11) 6 1 d . . . O2 O -0.0172(10) -0.5086(5) -0.1270(2) Uani 0.0105(11) 6 1 d . . . O3 O -0.1839(6) -0.8161(6) -0.5 Uani 0.0081(15) 3 1 d . . . O4 O 0.384(8) -0.308(4) 0 Uani 0.020(14) 3 0.3333 d . . . O5 O -0.4822(4) -0.5178(4) -0.37634(19) Uani 0.0056(11) 6 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Ba1 Ba 0.00671(13) 0.00671(13) 0.0115(2) 0.00336(7) 0 0 Ba2 Ba 0.00643(15) 0.00643(15) 0.0180(3) 0.00322(8) 0 0 Ba3 Ba 0.00696(13) 0.00696(13) 0.0084(2) 0.00348(7) 0 0 Ba4 Ba 0.0180(2) 0.0180(2) 0.0145(4) 0.00898(12) 0 0 Ba5 Ba 0.00589(18) 0.00589(18) 0.0170(4) 0.00294(9) 0 0 Mn1 Mn 0.0036(2) 0.0036(2) 0.0046(4) 0.00182(12) 0 0 Mn2 Mn 0.0031(2) 0.0031(2) 0.0039(4) 0.00156(12) 0 0 Mn3 Mn 0.0030(2) 0.0030(2) 0.0027(5) 0.00152(12) 0 0 Co1 Co 0.0076(3) 0.0076(3) 0.0064(5) 0.00378(13) 0 0 Cl1 Cl 0.045(2) 0.045(2) 0.0071(16) 0.0224(12) 0 0 O1 O 0.0095(13) 0.0095(13) 0.0090(15) 0.0057(15) -0.0003(6) 0.0003(6) O2 O 0.0048(16) 0.0106(13) 0.0143(17) 0.0024(8) -0.0049(15) -0.0025(8) O3 O 0.0102(17) 0.0102(17) 0.0055(19) 0.006(2) 0 0 O4 O 0.04(3) 0.020(11) 0.004(5) 0.022(13) 0 0 O5 O 0.0065(13) 0.0065(13) 0.0073(15) 0.0060(14) -0.0003(5) 0.0003(5) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ba1 O1 . 1_455 2.8831(19) yes Ba1 O1 . 1_565 2.8831(19) yes Ba1 O1 . 2_345 2.883(3) yes Ba1 O1 . 2_445 2.883(3) yes Ba1 O1 . 3_545 2.883(3) yes Ba1 O1 . 3_555 2.883(3) yes Ba1 O5 . . 2.814(3) yes Ba1 O5 . 2_455 2.814(3) yes Ba1 O5 . 3_445 2.814(3) yes Ba2 O3 . 1_565 2.917(3) yes Ba2 O3 . 2_445 2.917(3) yes Ba2 O3 . 3_655 2.917(3) yes Ba2 O5 . . 2.8684(17) yes Ba2 O5 . 1_665 2.8684(17) yes Ba2 O5 . 2_455 2.868(3) yes Ba2 O5 . 2_555 2.868(3) yes Ba2 O5 . 3_545 2.868(3) yes Ba2 O5 . 3_555 2.868(3) yes Ba3 Cl1 . . 2.9718(7) yes Ba3 O1 . 4_564 2.655(4) yes Ba3 O1 . 5_444 2.655(4) yes Ba3 O1 . 6_654 2.655(4) yes Ba3 O2 . 4_554 2.906(4) yes Ba3 O2 . 4_564 2.906(4) yes Ba3 O2 . 5_444 2.906(4) yes Ba3 O2 . 5_554 2.906(3) yes Ba3 O2 . 6_554 2.906(7) yes Ba3 O2 . 6_654 2.906(7) yes Ba4 O2 . . 2.921(4) yes Ba4 O2 . 2_445 2.921(5) yes Ba4 O2 . 3_545 2.921(4) yes Ba4 O2 . 4_555 2.921(4) yes Ba4 O2 . 5_445 2.921(5) yes Ba4 O2 . 6_545 2.921(4) yes Ba5 O3 . 1_455 2.865(3) yes Ba5 O3 . 1_565 2.865(3) yes Ba5 O3 . 2_345 2.865(4) yes Ba5 O3 . 2_445 2.865(5) yes Ba5 O3 . 3_545 2.865(5) yes Ba5 O3 . 3_555 2.865(4) yes Ba5 O5 . . 3.017(3) yes Ba5 O5 . 2_455 3.017(3) yes Ba5 O5 . 3_445 3.017(3) yes Ba5 O5 . 4_554 3.017(3) yes Ba5 O5 . 5_454 3.017(3) yes Ba5 O5 . 6_444 3.017(3) yes Mn1 Mn1 . 4_554 2.432(2) yes Mn1 Mn2 . . 2.425(2) yes Mn1 O3 . . 1.916(4) yes Mn1 O3 . 2_445 1.916(4) yes Mn1 O3 . 3_545 1.916(4) yes Mn1 O5 . . 1.892(3) yes Mn1 O5 . 2_445 1.892(3) yes Mn1 O5 . 3_545 1.892(3) yes Mn2 Mn3 . . 2.5134(19) yes Mn2 O1 . . 1.876(4) yes Mn2 O1 . 2_445 1.876(4) yes Mn2 O1 . 3_545 1.876(4) yes Mn2 O5 . . 1.927(3) yes Mn2 O5 . 2_445 1.927(3) yes Mn2 O5 . 3_545 1.927(3) yes Mn3 O1 . . 1.956(4) yes Mn3 O1 . 2_445 1.956(4) yes Mn3 O1 . 3_545 1.956(4) yes Mn3 O2 . . 1.905(5) yes Mn3 O2 . 2_445 1.905(5) yes Mn3 O2 . 3_545 1.905(5) yes Co1 O2 . . 1.876(5) yes Co1 O2 . 2_545 1.876(6) yes Co1 O2 . 3_655 1.876(5) yes Co1 O4 . . 1.775(6) yes Co1 O4 . 2_545 1.775(7) yes Co1 O4 . 3_655 1.775(6) yes Cl1 O4 . 1_454 3.05(4) yes Cl1 O4 . 2_544 3.05(5) yes Cl1 O4 . 3_664 3.05(4) yes O1 O1 . 2_445 2.503(5) yes O1 O1 . 3_545 2.503(5) yes O1 O2 . . 2.837(5) yes O1 O2 . 3_545 2.837(6) yes O1 O5 . 2_445 2.841(5) yes O1 O5 . 3_545 2.841(5) yes O2 O2 . 2_445 2.713(7) yes O2 O2 . 2_545 3.008(7) yes O2 O2 . 3_545 2.713(5) yes O2 O2 . 3_655 3.008(5) yes O2 O4 . 2_545 2.953(11) yes O2 O4 . 3_655 2.95(3) yes O3 O3 . 2_445 2.565(7) yes O3 O3 . 3_545 2.565(7) yes O3 O5 . 2_445 2.819(4) yes O3 O5 . 3_545 2.819(4) yes O3 O5 . 5_444 2.819(4) yes O3 O5 . 6_544 2.819(4) yes O4 O4 . 2_545 0.44(6) yes O4 O4 . 3_655 0.44(4) yes O5 O5 . 2_445 2.555(4) yes O5 O5 . 3_545 2.555(4) yes 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #=======================================================================