#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:41:55 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1315 $ #$URL: svn://localhost/testcod/cif/4/50/00/4500018.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_4500018 loop_ _publ_author_name 'Colodrero, Rosario M. P.' 'Cabeza, Aurelio' 'Olivera-Pastor, Pascual' 'Papadaki, Maria' 'Rius, Jordi' 'Choquesillo-Lazarte, Duane' 'Garc\'ia-Ruiz, Juan M.' 'Demadis, Konstantinos D.' 'Aranda, Miguel A. G.' _publ_section_title ; Common Structural Features in Calcium Hydroxyphosphonoacetates. A High-Throughput Screening ; _journal_issue 5 _journal_name_full 'Crystal Growth & Design' _journal_page_first 1713 _journal_page_last 1722 _journal_paper_doi 10.1021/cg101652e _journal_volume 11 _journal_year 2011 _chemical_formula_sum 'C2 Ca O9 P' _chemical_formula_weight 239.07 _space_group_IT_number 33 _space_group_name_Hall 'P -2bc 2a' _space_group_name_H-M_alt 'P 21 n b' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 n b' _audit_creation_date 2010-10-05T13:09 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2010-10-05T13:09 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 12.04226(17) _cell_length_b 23.22101(29) _cell_length_c 5.81899(15) _cell_measurement_temperature 293 _cell_volume 1627.18(5) _computing_structure_refinement GSAS _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.5406 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2010-10-05T13:09|CAHPAA|CaHPAA|X'spert _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.017 _pd_meas_2theta_range_max 99.9834 _pd_meas_2theta_range_min 5.0044 _pd_phase_name CaHPAA _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 99.93314 _pd_proc_2theta_range_min 4.95414 _pd_proc_info_datetime 2010-10-05T13:09:41 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 20 terms. Linear interpolation 1: 1987.82 2: 1329.39 3: 734.405 4: 499.611 5: 365.565 6: 272.080 7: 298.479 8: 283.891 9: 174.033 10: 165.431 11: 166.413 12: 139.185 13: 166.918 14: 125.937 15: 139.616 16: 144.251 17: 141.491 18: 137.884 19: 149.174 20: 140.528 ; _pd_proc_ls_peak_cutoff 0.00200 _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 0.000 #2(GV) = 0.000 #3(GW) = 3.342 #4(GP) = 0.000 #5(LX) = 0.000 #6(LY) = 12.725 #7(S/L) = 0.0269 #8(H/L) = 0.0155 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 10.87 #12(ptec)= 0.31 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0803 _pd_proc_ls_prof_wR_expected 0.0372 _pd_proc_ls_prof_wR_factor 0.1148 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 3.16 _refine_ls_matrix_type full _refine_ls_number_parameters 111 _refine_ls_number_restraints 38 _refine_ls_R_Fsqd_factor 0.09240 _refine_ls_shift/su_max 0.08 _refine_ls_shift/su_mean 0.04 _reflns_d_resolution_high 1.007 _reflns_d_resolution_low 11.611 _reflns_limit_h_max 12 _reflns_limit_h_min 0 _reflns_limit_k_max 23 _reflns_limit_k_min 0 _reflns_limit_l_max 5 _reflns_limit_l_min 0 _reflns_number_total 884 _cod_data_source_file cg101652e_si_002.cif _cod_data_source_block Ca(H1HPA).3H2O _cod_original_cell_volume 1627.19(6) _cod_database_code 4500018 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x+1/2,-y,-z 3 +x+1/2,-y+1/2,+z+1/2 4 +x,+y+1/2,-z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ca Ca1 0.8894(11) 0.1271(5) 0.25205 1.0 Uiso 0.0189(8) 4 Ca Ca2 0.8941(10) -0.1236(4) 0.7306(16) 1.0 Uiso 0.0189(8) 4 P P1 0.7675(7) 0.0634(4) 0.7575(21) 1.0 Uiso 0.0189(8) 4 P P2 0.9984(7) 0.1906(4) 0.7487(22) 1.0 Uiso 0.0189(8) 4 C C1 0.9029(11) 0.0265(6) 0.7701(34) 1.0 Uiso 0.0249(11) 4 C C2 0.9174(31) -0.0010(6) 1.0051(34) 1.0 Uiso 0.0249(11) 4 C C3 0.3735(12) 0.2644(6) 0.2324(32) 1.0 Uiso 0.0249(11) 4 C C4 0.3641(30) 0.2385(7) -0.0072(33) 1.0 Uiso 0.0249(11) 4 O O1 0.7597(15) 0.0981(7) 0.5344(28) 1.0 Uiso 0.0249(11) 4 O O2 0.6814(12) 0.0140(6) 0.749(5) 1.0 Uiso 0.0249(11) 4 O O3 0.7553(15) 0.1009(6) -0.0316(28) 1.0 Uiso 0.0249(11) 4 O O4 0.9074(19) -0.0192(6) 0.604(4) 1.0 Uiso 0.0249(11) 4 O O5 0.9365(19) 0.0266(7) 1.192(4) 1.0 Uiso 0.0249(11) 4 O O6 0.9170(19) -0.0552(6) 0.996(4) 1.0 Uiso 0.0249(11) 4 O O7 1.0970(12) 0.2293(7) 0.690(4) 1.0 Uiso 0.0249(11) 4 O O8 0.9860(12) 0.1396(5) 0.5859(28) 1.0 Uiso 0.0249(11) 4 O O9 1.0081(14) 0.1685(6) -0.0033(24) 1.0 Uiso 0.0249(11) 4 O O10 0.3672(17) 0.2231(7) 0.408(4) 1.0 Uiso 0.0249(11) 4 O O11 0.8451(20) 0.2270(8) 0.321(4) 1.0 Uiso 0.0249(11) 4 O O12 0.3447(17) 0.1854(6) 0.961(4) 1.0 Uiso 0.0249(11) 4 O Ow1 0.0671(18) 0.3523(8) 0.696(5) 1.0 Uiso 0.0249(11) 4 O Ow2 0.5220(16) 0.1272(9) 0.615(5) 1.0 Uiso 0.0249(11) 4 O Ow3 0.1922(17) 0.1053(7) 0.239(5) 1.0 Uiso 0.0249(11) 4 O Ow4 0.2655(15) 0.1253(8) 0.681(5) 1.0 Uiso 0.0249(11) 4 O Ow5 0.1094(15) 0.2520(6) 0.243(6) 1.0 Uiso 0.0249(11) 4 O Ow6 0.1760(16) 0.0194(6) 0.750(6) 1.0 Uiso 0.0249(11) 4 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Ca 8.0 0.000 0.000 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510 International_Tables_Vol_C P 8.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 International_Tables_Vol_C O 72.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C C 16.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C 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 Ca1 O3 87.8(6) 1_555 . 1_555 N O1 Ca1 O5 88.9(8) 1_555 . 1_554 N O1 Ca1 O8 77.4(6) 1_555 . 1_555 N O1 Ca1 O9 171.5(8) 1_555 . 1_555 N O1 Ca1 O11 90.7(8) 1_555 . 1_555 N O3 Ca1 O5 79.3(7) 1_555 . 1_554 N O3 Ca1 O8 164.9(8) 1_555 . 1_555 N O3 Ca1 O9 94.6(6) 1_555 . 1_555 N O3 Ca1 O11 102.1(7) 1_555 . 1_555 N O5 Ca1 O8 97.2(7) 1_554 . 1_555 N O5 Ca1 O9 99.5(8) 1_554 . 1_555 N O5 Ca1 O11 178.5(9) 1_554 . 1_555 N O8 Ca1 O9 100.5(7) 1_555 . 1_555 N O8 Ca1 O11 81.3(7) 1_555 . 1_555 N O9 Ca1 O11 80.8(8) 1_555 . 1_555 N O4 Ca2 O6 60.8(6) 1_555 . 1_555 N O4 Ca2 O10 143.8(6) 1_555 . 2_556 N O4 Ca2 O12 144.3(7) 1_555 . 2_557 N O4 Ca2 Ow1 103.8(8) 1_555 . 4_646 N O4 Ca2 Ow2 76.3(6) 1_555 . 2_556 N O4 Ca2 Ow3 85.3(7) 1_555 . 2_556 N O4 Ca2 Ow4 78.7(7) 1_555 . 2_556 N O6 Ca2 O10 155.3(7) 1_555 . 2_556 N O6 Ca2 O12 86.5(5) 1_555 . 2_557 N O6 Ca2 Ow1 86.0(11) 1_555 . 4_646 N O6 Ca2 Ow2 119.8(9) 1_555 . 2_556 N O6 Ca2 Ow3 87.1(9) 1_555 . 2_556 N O6 Ca2 Ow4 131.1(7) 1_555 . 2_556 N O10 Ca2 O12 69.4(6) 2_556 . 2_557 N O10 Ca2 Ow1 87.1(8) 2_556 . 4_646 N O10 Ca2 Ow2 77.8(8) 2_556 . 2_556 N O10 Ca2 Ow3 93.2(8) 2_556 . 2_556 N O10 Ca2 Ow4 69.0(6) 2_556 . 2_556 N O12 Ca2 Ow1 86.4(9) 2_557 . 4_646 N O12 Ca2 Ow2 137.1(8) 2_557 . 2_556 N O12 Ca2 Ow3 78.7(9) 2_557 . 2_556 N O12 Ca2 Ow4 119.4(8) 2_557 . 2_556 N Ow1 Ca2 Ow2 64.5(10) 4_646 . 2_556 N Ow1 Ca2 Ow3 163.9(10) 4_646 . 2_556 N Ow1 Ca2 Ow4 132.3(10) 4_646 . 2_556 N Ow2 Ca2 Ow3 131.3(10) 2_556 . 2_556 N Ow2 Ca2 Ow4 70.3(5) 2_556 . 2_556 N Ow3 Ca2 Ow4 61.9(8) 2_556 . 2_556 N C1 P1 O1 109.4(9) 1_555 . 1_555 N C1 P1 O2 104.4(7) 1_555 . 1_555 N C1 P1 O3 108.8(8) 1_555 . 1_556 N O1 P1 O2 108.7(10) 1_555 . 1_555 N O1 P1 O3 112.3(8) 1_555 . 1_556 N O2 P1 O3 112.9(10) 1_555 . 1_556 N C3 P2 O7 106.9(8) 3_555 . 1_555 N C3 P2 O8 109.3(8) 3_555 . 1_555 N C3 P2 O9 107.5(9) 3_555 . 1_556 N O7 P2 O8 113.3(9) 1_555 . 1_555 N O7 P2 O9 110.3(10) 1_555 . 1_556 N O8 P2 O9 109.4(9) 1_555 . 1_556 N P1 C1 C2 109.5(17) 1_555 . 1_555 N P1 C1 O4 110.6(10) 1_555 . 1_555 N C2 C1 O4 106.8(10) 1_555 . 1_555 N C1 C2 O5 125.0(12) 1_555 . 1_555 N C1 C2 O6 112.4(11) 1_555 . 1_555 N O5 C2 O6 122.4(13) 1_555 . 1_555 N P2 C3 C4 109.5(16) 3_454 . 1_555 N P2 C3 O10 113.3(10) 3_454 . 1_555 N C4 C3 O10 113.2(11) 1_555 . 1_555 N C3 C4 O11 118.3(13) 1_555 . 3_454 N C3 C4 O12 122.0(13) 1_555 . 1_554 N O11 C4 O12 117.0(14) 3_454 . 1_554 N Ca1 O1 P1 134.3(11) 1_555 . 1_555 N Ca1 O3 P1 129.9(10) 1_555 . 1_554 N Ca2 O4 C1 120.6(11) 1_555 . 1_555 N Ca1 O5 C2 124.1(14) 1_556 . 1_555 N Ca2 O6 C2 137.8(12) 1_555 . 1_555 N Ca1 O8 P2 132.7(10) 1_555 . 1_555 N Ca1 O9 P2 135.0(11) 1_555 . 1_554 N Ca2 O10 C3 113.2(12) 2_456 . 1_555 N Ca1 O11 C4 132.8(14) 1_555 . 3_555 N Ca2 O12 C4 115.6(13) 2_457 . 1_556 N 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 Ca1 P1 3.552(13) . 1_554 N Ca1 P1 3.604(13) . 1_555 N Ca1 P2 3.532(13) . 1_554 N Ca1 P2 3.500(13) . 1_555 N Ca1 O1 2.364(18) . 1_555 N Ca1 O3 2.387(19) . 1_555 N Ca1 O5 2.426(20) . 1_554 N Ca1 O8 2.283(17) . 1_555 N Ca1 O9 2.275(17) . 1_555 N Ca1 O11 2.413(21) . 1_555 N Ca2 C2 3.276(19) . 1_555 N Ca2 C3 3.286(18) . 2_556 N Ca2 C4 3.137(20) . 2_556 N Ca2 O4 2.539(20) . 1_555 N Ca2 O6 2.233(20) . 1_555 N Ca2 O10 2.468(21) . 2_556 N Ca2 O12 2.373(23) . 2_557 N Ca2 Ow1 2.199(25) . 4_646 N Ca2 Ow2 2.537(27) . 2_556 N Ca2 Ow3 2.474(24) . 2_556 N Ca2 Ow4 2.850(27) . 2_556 N P1 Ca1 3.604(13) . 1_555 N P1 Ca1 3.552(13) . 1_556 N P1 C1 1.843(8) . 1_555 N P1 O1 1.530(9) . 1_555 N P1 O2 1.548(8) . 1_555 N P1 O3 1.512(8) . 1_556 N P2 Ca1 3.500(13) . 1_555 N P2 Ca1 3.532(13) . 1_556 N P2 C3 1.834(8) . 3_555 N P2 O7 1.529(8) . 1_555 N P2 O8 1.524(8) . 1_555 N P2 O9 1.536(9) . 1_556 N C1 P1 1.843(8) . 1_555 N C1 C2 1.520(9) . 1_555 N C1 O4 1.434(9) . 1_555 N C2 Ca2 3.276(19) . 1_555 N C2 C1 1.520(9) . 1_555 N C2 O5 1.285(9) . 1_555 N C2 O6 1.258(9) . 1_555 N C3 Ca2 3.286(18) . 2_456 N C3 P2 1.834(8) . 3_454 N C3 C4 1.523(9) . 1_555 N C3 O10 1.406(9) . 1_555 N C4 Ca2 3.137(20) . 2_456 N C4 C3 1.523(9) . 1_555 N C4 O11 1.303(9) . 3_454 N C4 O12 1.268(9) . 1_554 N O1 Ca1 2.364(18) . 1_555 N O1 P1 1.530(9) . 1_555 N O2 P1 1.548(8) . 1_555 N O3 Ca1 2.387(19) . 1_555 N O3 P1 1.512(8) . 1_554 N O4 Ca2 2.539(20) . 1_555 N O4 C1 1.434(9) . 1_555 N O5 Ca1 2.426(20) . 1_556 N O5 C2 1.285(9) . 1_555 N O6 Ca2 2.233(20) . 1_555 N O6 C2 1.258(9) . 1_555 N O7 P2 1.529(8) . 1_555 N O8 Ca1 2.283(17) . 1_555 N O8 P2 1.524(8) . 1_555 N O9 Ca1 2.275(17) . 1_555 N O9 P2 1.536(9) . 1_554 N O10 Ca2 2.468(21) . 2_456 N O10 C3 1.406(9) . 1_555 N O11 Ca1 2.413(21) . 1_555 N O11 C4 1.303(9) . 3_555 N O12 Ca2 2.373(23) . 2_457 N O12 C4 1.268(9) . 1_556 N Ow1 Ca2 2.199(25) . 4_456 N Ow2 Ca2 2.537(27) . 2_456 N Ow3 Ca2 2.474(24) . 2_456 N Ow4 Ca2 2.850(27) . 2_456 N