#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/32/2203237.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_2203237 loop_ _publ_author_name 'Malin Sandstr\"om' 'Dan Bostr\"om' _publ_section_title ; Calcium potassium cyclo-triphosphate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first i15 _journal_page_last i17 _journal_paper_doi 10.1107/S1600536804000303 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac 'Ca K (P3 O9)' _chemical_formula_moiety 'O9 P3, Ca, K' _chemical_formula_structural 'Ca K (P3 O9)' _chemical_formula_sum 'Ca K O9 P3' _chemical_formula_weight 316.095 _chemical_name_systematic 'Calcium potassium cyclo-triphosphate' _space_group_IT_number 188 _space_group_name_Hall 'P -6c 2' _space_group_name_H-M_alt 'P -6 c 2' _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall 'P -6c 2' _symmetry_space_group_name_H-M 'P -6 c 2' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 2 _cell_length_a 6.8090(3) _cell_length_b 6.8090(3) _cell_length_c 10.3760(9) _cell_measurement_reflns_used 455 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 33.142 _cell_measurement_theta_min 2.910 _cell_volume 416.61(4) _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor, 1997)' _computing_data_collection 'Collect (Nonius B.V., 1999)' _computing_data_reduction 'Denzo and Scalepack (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'ATOMS (Dowty, 2000)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997) and local procedures' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0772 _diffrn_reflns_av_sigmaI/netI 0.0201 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 25323 _diffrn_reflns_theta_full 34.94 _diffrn_reflns_theta_max 34.94 _diffrn_reflns_theta_min 3.45 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.854 _exptl_absorpt_correction_T_max 0.914 _exptl_absorpt_correction_T_min 0.794 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SORTAV; Blessing, 1995) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.520 _exptl_crystal_density_method 'not measured' _exptl_crystal_description fragment _exptl_crystal_F_000 312 _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.44 _refine_diff_density_min -0.40 _refine_ls_abs_structure_details 'Flack (1983), 282 Friedel pairs' _refine_ls_abs_structure_Flack -0.02(7) _refine_ls_extinction_coef 0.130(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.182 _refine_ls_matrix_type full _refine_ls_number_parameters 28 _refine_ls_number_reflns 639 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.182 _refine_ls_R_factor_all 0.0248 _refine_ls_R_factor_gt 0.0240 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.019P)^2^+0.3146P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0556 _refine_ls_wR_factor_ref 0.0560 _reflns_number_gt 628 _reflns_number_total 639 _reflns_threshold_expression I>2\s(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' 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 ; _cod_database_code 2203237 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, -z' 'x, x-y, -z' '-x+y, y, -z' '-x+y, y, z+1/2' 'x, x-y, z+1/2' '-y, -x, z+1/2' 'x, y, -z+1/2' '-x+y, -x, -z+1/2' '-y, x-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_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Ca 0.33333 0.66667 1.0000 0.01396(15) Uani d S 1 Ca K 0.66667 0.33333 1.0000 0.0233(2) Uani d S 1 K P 0.73221(9) 0.96188(9) 0.7500 0.01192(13) Uani d S 1 P O1 0.8054(3) 0.7734(3) 0.7500 0.0220(3) Uani d S 1 O O2 0.6141(2) 0.9486(2) 0.87205(11) 0.0239(3) Uani d . 1 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 Ca 0.0153(2) 0.0153(2) 0.0113(3) 0.00765(10) 0.000 0.000 K 0.0220(3) 0.0220(3) 0.0260(4) 0.01100(13) 0.000 0.000 P 0.0098(2) 0.0124(3) 0.0140(2) 0.00589(19) 0.000 0.000 O1 0.0127(7) 0.0127(7) 0.0410(10) 0.0067(7) 0.000 0.000 O2 0.0284(7) 0.0230(6) 0.0208(6) 0.0131(5) 0.0106(5) 0.0034(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O2 Ca O2 2_665 6_557 89.47(8) ? O2 Ca O2 2_665 4_667 88.99(7) ? O2 Ca O2 6_557 4_667 90.77(5) ? O2 Ca O2 2_665 3_565 90.77(5) ? O2 Ca O2 6_557 3_565 179.66(8) y O2 Ca O2 4_667 3_565 89.47(8) ? O2 Ca O2 2_665 . 90.77(5) ? O2 Ca O2 6_557 . 88.99(7) y O2 Ca O2 4_667 . 179.66(8) ? O2 Ca O2 3_565 . 90.77(5) y O2 Ca O2 2_665 5_567 179.66(8) ? O2 Ca O2 6_557 5_567 90.77(5) ? O2 Ca O2 4_667 5_567 90.77(5) ? O2 Ca O2 3_565 5_567 88.99(7) ? O2 Ca O2 . 5_567 89.47(8) y O2 K O2 3_565 5_567 71.52(5) y O2 K O2 3_565 6_547 91.04(7) y O2 K O2 5_567 6_547 99.31(3) y O2 K O2 3_565 1_545 99.31(3) ? O2 K O2 5_567 1_545 167.27(6) y O2 K O2 6_547 1_545 71.52(5) ? O2 K O2 3_565 2_765 99.31(3) ? O2 K O2 5_567 2_765 91.04(7) ? O2 K O2 6_547 2_765 167.27(6) ? O2 K O2 1_545 2_765 99.31(3) ? O2 K O2 3_565 4_767 167.27(6) ? O2 K O2 5_567 4_767 99.31(3) ? O2 K O2 6_547 4_767 99.31(3) ? O2 K O2 1_545 4_767 91.04(6) ? O2 K O2 2_765 4_767 71.52(5) ? O1 P O1 . 3_675 103.60(13) y O2 P O1 . . 109.31(7) y O2 P O1 10_556 . 109.31(7) ? O2 P O1 . 3_675 107.89(7) y O2 P O1 10_556 3_675 107.89(7) ? O2 P O2 . 10_556 117.87(13) y P O1 P . 2_765 136.40(13) y O2 Ca O2 4_667 . 179.66(8) ? O2 Ca O2 3_565 . 90.77(5) y O2 Ca O2 2_665 5_567 179.66(8) ? O2 Ca O2 6_557 5_567 90.77(5) ? O2 Ca O2 4_667 5_567 90.77(5) ? O2 Ca O2 3_565 5_567 88.99(7) ? O2 Ca O2 . 5_567 89.47(8) y O2 K O2 3_565 5_567 71.52(5) y O2 K O2 3_565 6_547 91.04(7) y O2 K O2 5_567 6_547 99.31(3) y O2 K O2 3_565 1_545 99.31(3) ? O2 K O2 5_567 1_545 167.27(6) y O2 K O2 6_547 1_545 71.52(5) ? O2 K O2 3_565 2_765 99.31(3) ? O2 K O2 5_567 2_765 91.04(7) ? O2 K O2 6_547 2_765 167.27(6) ? O2 K O2 1_545 2_765 99.31(3) ? O2 K O2 3_565 4_767 167.27(6) ? O2 K O2 5_567 4_767 99.31(3) ? O2 K O2 6_547 4_767 99.31(3) ? O2 K O2 1_545 4_767 91.04(6) ? O2 K O2 2_765 4_767 71.52(5) ? O1 P O1 . 3_675 103.60(13) y O2 P O1 . . 109.31(7) y O2 P O1 10_556 . 109.31(7) ? O2 P O1 . 3_675 107.89(7) y O2 P O1 10_556 3_675 107.89(7) ? O2 P O2 . 10_556 117.87(13) y P O1 P . 2_765 136.40(13) y 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 Ca O2 2_665 2.3309(12) ? Ca O2 6_557 2.3309(12) ? Ca O2 4_667 2.3309(13) ? Ca O2 3_565 2.3309(12) ? Ca O2 . 2.3309(13) y Ca O2 5_567 2.3309(13) ? K O2 3_565 2.7955(14) ? K O2 5_567 2.7955(14) ? K O2 6_547 2.7955(14) ? K O2 1_545 2.7955(14) y K O2 2_765 2.7955(14) ? K O2 4_767 2.7956(14) ? P O1 . 1.592(2) y P O1 3_675 1.5950(18) y P O2 . 1.4785(12) y P O2 10_556 1.4785(12) ? O1 P 2_765 1.5951(18) ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139066450