#------------------------------------------------------------------------------ #$Date: 2010-04-10 22:07:02 +0300 (Sat, 10 Apr 2010) $ #$Revision: 1072 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100992.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_2100992 loop_ _publ_author_name 'Maslen, E. N.' 'Streltsov, V. A.' 'Streltsova, N. R.' _publ_section_title ; X-ray study of the electron density in calcite, CaCo~3~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 636 _journal_page_last 641 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C Ca O3' _chemical_formula_weight 100.09 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _[local]_cod_cif_authors_sg_H-M 'R -3 c {hexagonal axes}' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 6 _cell_length_a 4.991(2) _cell_length_b 4.991(2) _cell_length_c 17.062(2) _cell_volume 368.1(3) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 2.134 _exptl_crystal_density_diffrn 2.709 _exptl_crystal_F_000 300 _[local]_cod_data_source_file as0621.cif loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca .0 .0 .0 C .0 .0 .25 O .25729(19) .0 .25 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C O 1.2841(11) Ca O 2.3590(10) O O1b 2.2242(16) O O2c 3.1887(13) O O3d 3.2604(17) O O4e 3.4102(8) _cod_database_code 2100992