#------------------------------------------------------------------------------ #$Date: 2015-01-23 14:30:19 +0200 (Fri, 23 Jan 2015) $ #$Revision: 130086 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/47/2014706.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_2014706 loop_ _publ_author_name 'Wu, L.' 'X.-L. Chen' 'Li, X.-Z.' 'Dai, L.' 'Xu, Y.-P.' 'Zhao, M.' _publ_section_title ; Synthesis and ab initio X-ray powder diffraction structure of the new alkali and alkali earth metal borate NaCa(BO~3~) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i32 _journal_page_last i34 _journal_paper_doi 10.1107/S010827010401964X _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'Na Ca (B O3)' _chemical_formula_moiety 'B4 Ca4 Na4 O12' _chemical_formula_structural 'Ca Na (B O3)' _chemical_formula_sum 'B4 Ca4 Na4 O12' _chemical_formula_weight 487.52 _chemical_melting_point 945.0 _chemical_name_systematic ; sodium calcium orthoborate ; _space_group_IT_number 59 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ab 2a' _symmetry_space_group_name_H-M 'P m m n :2' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 16.0933(2) _cell_length_b 10.21000(10) _cell_length_c 3.49811(4) _cell_measurement_temperature 295 _cell_volume 574.784(11) _computing_cell_refinement 'HIGHSCORE (Philips, 2002)' _computing_data_collection 'R~int~2400 (Rigaku, 1993)' _computing_data_reduction HIGHSCORE _computing_molecular_graphics 'BALLS&STICKS (Kang & Ozawa, 2003)' _computing_publication_material 'Please provide missing information' _computing_structure_refinement 'FULLPROF (Rodriguez-Carvajal, 2003)' _computing_structure_solution 'SHEXLS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 295 _diffrn_measurement_device_type 'Rigaku R~int~ 2400' _diffrn_radiation_monochromator none _exptl_crystal_density_diffrn 2.817 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 480 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 2.06 _refine_ls_matrix_type fullcycle _refine_ls_number_parameters 51 _refine_ls_shift/su_max 0.01 _refine_ls_structure_factor_coef Inet _refine_ls_weighting_scheme 1/Y~i~ _[local]_cod_data_source_file iz1043.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P m m n' _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 574.78(2) _cod_database_code 2014706 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x+1/2,-y,-z 3 -x,y+1/2,-z 4 -x+1/2,-y+1/2,z 5 -x,-y,-z 6 -x+1/2,y,z 7 x,-y+1/2,z 8 x+1/2,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_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol M1 0.59900(10) 0.4662(2) 0.2387(6) 0.02(4) Uiso 0.800(10) Ca M1 0.59900(10) 0.4662(2) 0.2387(6) 0.02(4) Uiso 0.200(10) Na M2 0.75 0.25 0.5348(9) 0.020(10) Uiso 0.800(10) Ca M2 0.75 0.25 0.5348(9) 0.020(10) Uiso 0.200(10) Na Na3 0.75 0.75 0.3717(17) 0.03(2) Uiso 1 Na Na4 0.4169(2) 0.25 0.2078(12) 0.030(10) Uiso 1 Na O1 0.75 0.4093(7) 0.033(2) 0.040(10) Uiso 1 O O2 0.6764(4) 0.5867(4) -0.2489(15) 0.040(10) Uiso 1 O O3 0.4989(3) 0.6335(6) 0.2339(16) 0.050(10) Uiso 1 O O4 0.6113(4) 0.25 0.4748(18) 0.050(10) Uiso 1 O B1 0.75 0.5363(13) -0.172(3) 0.05(2) Uiso 1 B B2 0.4684(8) 0.75 0.320(3) 0.05(2) Uiso 1 B loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_radiation_type _diffrn_radiation_wavelength CuK\a~1~ 1.54056 CuK\a~2~ 1.54439 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 O2 B1 O2 . 6_655 127.79(8) yes O2 B1 O1 . . 116.09(8) yes O2 B1 O1 6_655 . 116.09(8) yes O3 B2 O3 7_565 . 128.32(7) yes O3 B2 O4 7_565 3_656 115.82(9) yes O3 B2 O4 . 3_656 115.82(9) yes 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 M1 O3 . 2.348(5) yes M1 O4 . 2.365(3) yes M1 O2 . 2.445(5) yes M1 O3 5_665 2.501(6) yes M1 O2 1_556 2.506(5) yes M1 O1 . 2.599(3) yes M1 O3 5_666 2.631(6) yes M1 B2 3_646 2.903(8) yes M1 B1 . 2.913(7) yes M1 B2 3_645 3.142(8) yes M2 O4 . 2.241(7) yes M2 O4 4_655 2.241(7) yes M2 O1 1_556 2.385(8) yes M2 O1 4_656 2.385(8) yes M2 O1 4_655 2.392(8) yes M2 O1 . 2.392(8) yes M2 B1 1_556 3.098(12) yes M2 B1 4_656 3.098(12) yes Na3 O2 4_666 2.437(6) yes Na3 O2 7_566 2.437(6) yes Na3 O2 1_556 2.437(6) yes Na3 O2 6_656 2.437(6) yes Na3 O2 . 2.982(6) yes Na3 O2 7_565 2.982(6) yes Na3 O2 4_665 2.982(6) yes Na3 O2 6_655 2.982(6) yes Na3 B1 4_666 2.702(13) yes Na3 B1 1_556 2.702(13) yes Na3 B1 . 2.895(13) yes Na3 B1 4_665 2.895(13) yes Na4 O2 3_645 2.248(5) yes Na4 O2 5_665 2.248(5) yes Na4 O3 3_645 2.374(6) yes Na4 O3 5_665 2.374(6) yes Na4 O3 5_666 2.657(7) yes Na4 O3 3_646 2.657(7) yes Na4 B2 3_646 2.476(12) yes Na4 B2 3_645 2.611(12) yes B1 O1 . 1.483(15) yes B1 O2 . 1.319(8) yes B1 O2 6_655 1.319(8) yes B2 O3 . 1.321(7) yes B2 O3 7_565 1.321(7) yes B2 O4 3_656 1.470(14) yes