#------------------------------------------------------------------------------ #$Date: 2016-06-25 10:46:28 +0100 (Sat, 25 Jun 2016) $ #$Revision: 183933 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/00/3500039.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500039 loop_ _publ_author_name 'Armel Le Bail' _publ_section_title ; Calcium tartrate anhydrous form I ; _journal_name_full 'Personal communication to COD' _journal_year 2016 _chemical_formula_sum 'C4 H5 Ca O6' _chemical_formula_weight 189.157 _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_formula_units_Z 4 _cell_length_a 6.86394 _cell_length_b 7.76619 _cell_length_c 12.06935 _cell_measurement_temperature 293 _cell_volume 643.377 _computing_structure_refinement FULLPROF _computing_structure_solution ESPOIR _diffrn_ambient_temperature 293 _diffrn_radiation_source CuK\a _diffrn_radiation_type X-ray _diffrn_radiation_wavelength 1.54178 _exptl_special_details ; Synthesis: 190 C - 1 heure - 15 mL ethanol Acide tartrique : 3.10-3 mole soit 0.4503 g NaOH (6 mol/L, soit 12 g dans 50 mL) : 3.10-3 mole soit 1 mL CaCl2.2H2O : 3.10-3 mole soit 0.4410 g Powder diffraction - routine pattern... 2008 The low quality pattern allowed to solve the structure (ESPOIR software), but the refinement without constraint is of low quality, as a consequence of the low quality pattern - anyway the structure is there... ; _pd_meas_2theta_range_inc 0.017000 _pd_meas_2theta_range_max 53.00000 _pd_meas_2theta_range_min 5.00000 _pd_meas_number_of_points 2825 _pd_proc_2theta_range_inc 0.017000 _pd_proc_2theta_range_max 52.9919 _pd_proc_2theta_range_min 4.9919 _pd_proc_ls_prof_R_factor 4.8780 _pd_proc_ls_prof_wR_expected 3.8148 _pd_proc_ls_prof_wR_factor 6.9567 _pd_proc_wavelength 1.540560 _refine_ls_number_parameters 35 _refine_ls_number_reflns 207 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 10.2796 _cod_data_source_file vincent1s.cif _cod_data_source_block CaC4H4O6 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas ; _cod_original_cell_volume 643.37677 _cod_database_code 3500039 loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y+1/2,-z -x,y+1/2,-z+1/2 -x+1/2,-y,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_type_symbol Ca1 0.1640(12) 0.8683(9) 0.5242(5) 0.0264(18) 1.00000 Uiso Ca C1 0.797(4) 0.383(5) 0.702(2) 0.0264(18) 1.00000 Uiso C C2 0.782(6) 0.273(4) 0.600(3) 0.0264(18) 1.00000 Uiso C C3 0.636(4) 0.165(4) 0.663(3) 0.0264(18) 1.00000 Uiso C C4 0.698(5) -0.049(4) 0.576(2) 0.0264(18) 1.00000 Uiso C O1 0.723(2) 0.560(2) 0.6566(15) 0.0264(18) 1.00000 Uiso O O2 0.851(3) 0.378(3) 0.7869(12) 0.0264(18) 1.00000 Uiso O O3 0.730(3) 0.308(3) 0.4813(18) 0.0264(18) 1.00000 Uiso O O4 0.465(3) 0.196(3) 0.6792(16) 0.0264(18) 1.00000 Uiso O O5 0.848(3) -0.064(2) 0.5308(13) 0.0264(18) 1.00000 Uiso O O6 0.523(3) -0.099(3) 0.5528(14) 0.0264(18) 1.00000 Uiso O loop_ _atom_type_symbol _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 _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source ca+2 15.63480 -0.00740 7.95180 0.60890 8.43720 10.31160 0.85370 25.99050 -14.87500 0.34100 1.28600 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560 0.01700 0.00900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 O2 118(3) . . . yes O1 C1 C2 101(2) . . . yes O2 C1 C2 141(4) . . . yes O3 C2 C1 134(3) . . . yes O3 C2 C3 115(3) . . . yes C1 C2 C3 87(3) . . . no O4 C3 C2 128(3) . . . yes O5 C4 O6 133(3) . . . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.57(4) . . yes O2 C1 1.09(3) . . yes O3 C2 1.50(4) . . yes O4 C3 1.21(3) . . yes O5 C4 1.17(4) . . yes O6 C4 1.29(4) . . yes C1 C2 1.50(5) . . no C2 C3 1.51(5) . . no 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C1 C2 O3 5(5) . . . . no O1 C1 C2 C3 -118(2) . . . . no O2 C1 C2 O3 -168(4) . . . . no O2 C1 C2 C3 69(5) . . . . no O3 C2 C3 O4 -59(5) . . . . no C1 C2 C3 O4 79(4) . . . . no _cod_database_fobs_code 3500039