#------------------------------------------------------------------------------ #$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176760 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/18/2011882.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_2011882 loop_ _publ_author_name 'Giesber, Henry G.' 'Pennington, William T.' 'Kolis, Joseph W.' _publ_section_title ; Redetermination of CaMn~2~O~4~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 329 _journal_page_last 330 _journal_paper_doi 10.1107/S0108270100011367 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'Ca Mn2 O4' _chemical_formula_structural 'Ca Mn2 O4' _chemical_formula_sum 'Ca Mn2 O4' _chemical_formula_weight 213.96 _chemical_name_common 'Calcium dimanganese Oxide' _chemical_name_systematic ' Calcium dimanganese(III) Oxide' _space_group_IT_number 57 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2c 2b' _symmetry_space_group_name_H-M 'P b c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 3.1546(6) _cell_length_b 9.988(2) _cell_length_c 9.6769(19) _cell_measurement_reflns_used 41 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 17.48 _cell_measurement_theta_min 7.53 _cell_volume 304.90(10) _computing_cell_refinement 'P3 Software' _computing_data_collection 'P3 Software (Siemens, 1989)' _computing_data_reduction 'SHELXTL-Plus (Sheldrick, 1990)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Sheldrick, 1998)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Siemens R3m/V' _diffrn_measurement_method 'omega/2-theta scans' _diffrn_radiation_monochromator 'Highly oriented graphite crystal' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0430 _diffrn_reflns_av_sigmaI/netI .0185 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 5238 _diffrn_reflns_theta_full 35.07 _diffrn_reflns_theta_max 35.07 _diffrn_reflns_theta_min 4.08 _diffrn_standards_decay_% 6.2 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 9.787 _exptl_absorpt_correction_T_max .2558 _exptl_absorpt_correction_T_min .1748 _exptl_absorpt_correction_type analytical _exptl_crystal_colour Black _exptl_crystal_density_diffrn 4.661 _exptl_crystal_description 'Hexagonal Rod' _exptl_crystal_F_000 408 _exptl_crystal_size_max .816 _exptl_crystal_size_mid .384 _exptl_crystal_size_min .336 _refine_diff_density_max .557 _refine_diff_density_min -1.408 _refine_ls_extinction_coef .161(11) _refine_ls_extinction_method 'SHELXTL (Sheldrick, 1998)' _refine_ls_goodness_of_fit_all 1.332 _refine_ls_goodness_of_fit_ref 1.332 _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 42 _refine_ls_number_reflns 706 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.332 _refine_ls_restrained_S_obs 1.332 _refine_ls_R_factor_all .0225 _refine_ls_R_factor_gt .0224 _refine_ls_shift/su_max .011 _refine_ls_shift/su_mean .001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.3104P]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .0515 _refine_ls_wR_factor_ref .0515 _reflns_number_gt 701 _reflns_number_total 706 _reflns_threshold_expression I>2\s(I) _cod_data_source_file iz1001.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. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 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. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2011882 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x, y-1/2, z' 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_type_symbol Mn1 .20400(7) .388233(19) .56852(2) .00466(10) Uani Mn Ca1 .31754(11) .64882(4) .7500 .00573(13) Uani Ca O1 .8095(5) .81633(14) .7500 .0064(4) Uani O O2 .7994(3) .52716(9) .60794(10) .0060(3) Uani O O3 .4077(5) .7500 .5000 .0067(4) Uani O 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 _atom_site_aniso_type_symbol Mn1 .00753(14) .00409(12) .00238(12) .00062(5) .00084(5) .00192(5) Mn Ca1 .00586(19) .00543(18) .00588(17) .000 .000 -.00007(10) Ca O1 .0101(7) .0065(6) .0026(5) .000 .000 -.0005(4) O O2 .0084(5) .0060(4) .0037(4) .0005(3) .0010(3) .0018(3) O O3 .0077(6) .0056(6) .0069(5) -.0010(4) .000 .000 O loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca .2262 .3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn .3368 .7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 1 3 0 2 8 0 -6 -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 O1 Mn1 O2 3_646 5_666 175.61(5) yes O1 Mn1 O2 3_646 1_455 94.28(5) yes O2 Mn1 O2 5_666 1_455 81.61(5) yes O1 Mn1 O3 3_646 5_666 93.47(4) yes O2 Mn1 O3 5_666 5_666 90.73(3) yes O2 Mn1 O3 1_455 5_666 171.62(4) yes O1 Mn1 O2 3_646 . 95.19(5) yes O2 Mn1 O2 5_666 . 83.62(4) yes O2 Mn1 O2 1_455 . 94.11(4) yes O3 Mn1 O2 5_666 . 88.37(4) yes O1 Mn1 O3 3_646 5_566 91.11(4) yes O2 Mn1 O3 5_666 5_566 90.17(3) yes O2 Mn1 O3 1_455 5_566 86.44(4) yes O3 Mn1 O3 5_666 5_566 90.21(2) yes O2 Mn1 O3 . 5_566 173.61(3) yes O1 Ca1 O1 . 1_455 86.62(5) no O1 Ca1 O2 . . 86.56(4) no O1 Ca1 O2 1_455 . 144.06(3) no O1 Ca1 O2 . 6_557 86.56(4) no O1 Ca1 O2 1_455 6_557 144.06(3) no O2 Ca1 O2 . 6_557 70.48(5) no O1 Ca1 O2 . 1_455 144.58(3) no O1 Ca1 O2 1_455 1_455 84.08(4) no O2 Ca1 O2 . 1_455 81.34(3) no O2 Ca1 O2 6_557 1_455 119.67(5) no O1 Ca1 O2 . 6_457 144.58(3) no O1 Ca1 O2 1_455 6_457 84.08(4) no O2 Ca1 O2 . 6_457 119.67(5) no O2 Ca1 O2 6_557 6_457 81.34(3) no O2 Ca1 O2 1_455 6_457 68.03(5) no O1 Ca1 O3 . 6_557 69.25(3) no O1 Ca1 O3 1_455 6_557 78.34(3) no O2 Ca1 O3 . 6_557 130.99(4) no O2 Ca1 O3 6_557 6_557 66.25(3) no O2 Ca1 O3 1_455 6_557 140.75(4) no O2 Ca1 O3 6_457 6_557 75.41(3) no O1 Ca1 O3 . . 69.25(3) no O1 Ca1 O3 1_455 . 78.34(3) no O2 Ca1 O3 . . 66.25(3) no O2 Ca1 O3 6_557 . 130.99(4) no O2 Ca1 O3 1_455 . 75.41(3) no O2 Ca1 O3 6_457 . 140.75(4) no O3 Ca1 O3 6_557 . 133.08(3) no Mn1 O1 Mn1 3_656 8_665 135.45(8) no Mn1 O1 Ca1 3_656 . 105.20(4) no Mn1 O1 Ca1 8_665 . 105.20(4) no Mn1 O1 Ca1 3_656 1_655 106.78(4) no Mn1 O1 Ca1 8_665 1_655 106.78(4) no Ca1 O1 Ca1 . 1_655 86.62(5) no Mn1 O2 Mn1 5_666 1_655 98.39(5) no Mn1 O2 Mn1 5_666 . 96.38(4) no Mn1 O2 Mn1 1_655 . 94.11(4) no Mn1 O2 Ca1 5_666 . 106.70(4) no Mn1 O2 Ca1 1_655 . 154.91(5) no Mn1 O2 Ca1 . . 83.44(4) no Mn1 O2 Ca1 5_666 1_655 106.61(4) no Mn1 O2 Ca1 1_655 1_655 91.50(4) no Mn1 O2 Ca1 . 1_655 155.26(5) no Ca1 O2 Ca1 . 1_655 81.34(3) no Mn1 O3 Mn1 8_665 5_666 102.70(7) no Mn1 O3 Mn1 8_665 5_566 167.09(6) no Mn1 O3 Mn1 5_666 5_566 90.21(2) no Mn1 O3 Mn1 8_665 8_565 90.21(2) no Mn1 O3 Mn1 5_666 8_565 167.09(6) no Mn1 O3 Mn1 5_566 8_565 76.88(5) no Mn1 O3 Ca1 8_665 7_575 96.19(2) no Mn1 O3 Ca1 5_666 7_575 91.55(2) no Mn1 O3 Ca1 5_566 7_575 83.30(3) no Mn1 O3 Ca1 8_565 7_575 87.00(3) no Mn1 O3 Ca1 8_665 . 91.55(2) no Mn1 O3 Ca1 5_666 . 96.19(2) no Mn1 O3 Ca1 5_566 . 87.00(3) no Mn1 O3 Ca1 8_565 . 83.30(3) 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 Mn1 O1 3_646 1.8978(7) yes Mn1 O2 5_666 1.9053(10) yes Mn1 O2 1_455 1.9236(10) yes Mn1 O3 5_666 1.9612(10) yes Mn1 O2 . 2.3661(11) yes Mn1 O3 5_566 2.4637(12) yes Ca1 O1 . 2.2819(15) yes Ca1 O1 1_455 2.3169(15) yes Ca1 O2 . 2.3825(10) yes Ca1 O2 6_557 2.3825(10) yes Ca1 O2 1_455 2.4573(11) yes Ca1 O2 6_457 2.4573(11) yes Ca1 O3 6_557 2.6372(5) yes Ca1 O3 . 2.6372(5) yes Ca1 Ca1 1_455 3.1546(6) no Ca1 Ca1 1_655 3.1546(6) no Ca1 Mn1 6_557 3.1601(6) no O1 Mn1 3_656 1.8978(7) no O1 Mn1 8_665 1.8978(7) no O1 Ca1 1_655 2.3169(15) no O2 Mn1 5_666 1.9053(10) no O2 Mn1 1_655 1.9236(10) no O2 Ca1 1_655 2.4573(11) no O3 Mn1 8_665 1.9612(10) no O3 Mn1 5_666 1.9612(10) no O3 Mn1 5_566 2.4637(12) no O3 Mn1 8_565 2.4637(12) no O3 Ca1 7_575 2.6372(5) no