#------------------------------------------------------------------------------ #$Date: 2025-07-01 15:58:52 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1331 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300021.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_4300021 loop_ _publ_author_name 'Colodrero, Rosario M. P.' 'Cabeza, Aurelio' 'Olivera-Pastor, Pascual' 'Choquesillo-Lazarte, Duane' 'Garcia-Ruiz, Juan M.' 'Turner, Adele' 'Ilia, Gheorghe' 'Maranescu, Bianca' 'Papathanasiou, Konstantinos E.' 'Hix, Gary B.' 'Demadis, Konstantinos D.' 'Aranda, Miguel A. G.' _publ_section_title ; Divalent Metal Vinylphosphonate Layered Materials: Compositional Variability, Structural Peculiarities, Dehydration Behavior, and Photoluminescent Properties ; _journal_issue 21 _journal_name_full 'Inorganic Chemistry' _journal_page_first 11202 _journal_page_last 11211 _journal_paper_doi 10.1021/ic201760w _journal_volume 50 _journal_year 2011 _chemical_formula_sum 'C2 H5 Cd O4 P' _chemical_formula_weight 236.40 _space_group_IT_number 31 _space_group_name_Hall 'P 2ac -2' _space_group_name_H-M_alt 'P m n 21' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P m n 21' _audit_creation_date 2008-05-11T12:54 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ; 2008-05-11T12:54 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 2 _cell_length_a 5.92778(25) _cell_length_b 9.94346(30) _cell_length_c 5.03140(27) _cell_volume 296.56(2) _computing_structure_refinement GSAS _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 2008-05-11T12:54|MV6_TASC_R4_PMN21|au| _pd_calc_method 'Rietveld Refinement' _pd_instr_location ; ? ; _pd_meas_2theta_range_inc 0.017 _pd_meas_2theta_range_max 89.9814 _pd_meas_2theta_range_min 4.0124 _pd_phase_name Cd(O3PCH=CH2)H2O _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 89.67676 _pd_proc_2theta_range_min 3.70776 _pd_proc_info_datetime 2008-05-11T12:54:28 _pd_proc_info_excluded_regions ; ? ; _pd_proc_ls_background_function ; GSAS Background function number 7 with 20 terms. Linear interpolation 1: 2225.04 2: 2254.69 3: 2280.17 4: 2151.28 5: 1689.93 6: 1375.14 7: 1324.78 8: 1249.33 9: 1207.42 10: 1191.42 11: 1213.31 12: 1072.96 13: 1155.16 14: 1034.68 15: 961.422 16: 948.754 17: 893.062 18: 837.005 19: 784.202 20: 723.224 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_profile_function ; CW Profile function number 4 with 18 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. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 0.000 #2(GV) = 0.000 #3(GW) = 0.000 #4(GP) = 0.000 #5(LX) = 9.009 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0145 #11(H/L) = 0.0181 #12(eta) = 1.0000 #13(S400 ) = 1.3E-02 #14(S040 ) = 0.0E+00 #15(S004 ) = 5.9E-02 #16(S220 ) = 1.9E-01 #17(S202 ) = 3.4E+00 #18(S022 ) = 1.3E+00 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0359 _pd_proc_ls_prof_wR_expected 0.0228 _pd_proc_ls_prof_wR_factor 0.0491 _pd_spec_mounting ; ? ; _refine_ls_goodness_of_fit_all 0.24 _refine_ls_matrix_type full _refine_ls_number_parameters 54 _refine_ls_number_restraints 10 _refine_ls_R_Fsqd_factor 0.31215 _refine_ls_shift/su_max 0.28 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.093 _reflns_d_resolution_low 4.489 _reflns_limit_h_max 6 _reflns_limit_h_min 0 _reflns_limit_k_max 10 _reflns_limit_k_min 0 _reflns_limit_l_max 5 _reflns_limit_l_min 0 _reflns_number_total 155 _cod_data_source_file ic201760w_si_002.cif _cod_data_source_block Cd(O3PCH=CH2)H2O_PMN21_publ _cod_original_cell_volume 296.564(34) _cod_original_formula_sum 'H5 C2 Cd O4 P' _cod_database_code 4300021 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,+z 3 +x+1/2,-y,+z+1/2 4 -x+1/2,-y,+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 Cd Cd 0.5 0.02852(12) 0.2192(12) 1.0 Uiso 0.0530(11) 2 P P 0.5 -0.1818(4) 0.7977(12) 1.0 Uiso 0.0530(11) 2 O O1 0.28539(9) -0.1317(7) 0.9401(17) 1.0 Uiso 0.0726(32) 4 O O2 0.5 -0.1379(9) 0.5035(16) 1.0 Uiso 0.0726(32) 2 C C1 0.5 -0.3641(4) 0.8089(17) 1.0 Uiso 0.0726(32) 2 C C2 0.5 -0.4369(7) 0.5867(26) 1.0 Uiso 0.0726(32) 2 O O3 0.5 0.2022(13) -0.127(4) 1.0 Uiso 0.0726(32) 2 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 Cd 2.0 0.000 0.000 19.2214 0.59460 17.6444 6.90890 4.46100 24.7008 1.60290 87.4825 5.06940 International_Tables_Vol_C P 2.0 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 8.0 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 4.0 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 Cd O1 61.85(16) 1_554 . 2_654 N O1 Cd O1 162.14(13) 1_554 . 3_554 N O1 Cd O1 100.69(16) 1_554 . 4_554 N O1 Cd O2 83.36(13) 1_554 . 1_555 N O1 Cd O3 92.9(4) 1_554 . 1_555 N O1 Cd O1 100.69(16) 2_654 . 3_554 N O1 Cd O1 162.14(13) 2_654 . 4_554 N O1 Cd O2 83.36(13) 2_654 . 1_555 N O1 Cd O3 92.9(4) 2_654 . 1_555 N O1 Cd O1 96.42(35) 3_554 . 4_554 N O1 Cd O2 91.24(31) 3_554 . 1_555 N O1 Cd O3 91.7(4) 3_554 . 1_555 N O1 Cd O2 91.24(31) 4_554 . 1_555 N O1 Cd O3 91.7(4) 4_554 . 1_555 N O2 Cd O3 175.6(5) 1_555 . 1_555 N O1 P O1 111.08(9) 1_555 . 2_655 N O1 P O2 110.71(7) 1_555 . 1_555 N O1 P C1 107.99(6) 1_555 . 1_555 N O1 P O2 110.71(7) 2_655 . 1_555 N O1 P C1 107.99(6) 2_655 . 1_555 N O2 P C1 108.24(8) 1_555 . 1_555 N Cd O1 Cd 111.73(26) 1_556 . 3_455 N Cd O1 P 92.74(11) 1_556 . 1_555 N Cd O1 P 122.25(31) 3_455 . 1_555 N Cd O2 P 147.3(6) 1_555 . 1_555 N P C1 C2 121.13(13) 1_555 . 1_555 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 Cd P 2.979(7) . 1_554 N Cd O1 2.476(6) . 1_554 N Cd O1 2.476(6) . 2_654 N Cd O1 2.269(6) . 3_554 N Cd O1 2.269(6) . 4_554 N Cd O2 2.187(6) . 1_555 N Cd O3 2.453(15) . 1_555 N P Cd 2.979(7) . 1_556 N P O1 1.5429(6) . 1_555 N P O1 1.5429(6) . 2_655 N P O2 1.5434(10) . 1_555 N P C1 1.8133(10) . 1_555 N O1 Cd 2.476(6) . 1_556 N O1 Cd 2.269(6) . 3_455 N O1 P 1.5429(6) . 1_555 N O2 Cd 2.187(6) . 1_555 N O2 P 1.5434(10) . 1_555 N C1 P 1.8133(10) . 1_555 N C1 C2 1.3313(11) . 1_555 N C2 C1 1.3313(11) . 1_555 N O3 Cd 2.453(15) . 1_555 N