#------------------------------------------------------------------------------ #$Date: 2025-07-01 15:58:52 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1331 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300023.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_4300023 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 'C8 H9 Cd O4 P' _chemical_formula_weight 312.47 _space_group_IT_number 7 _space_group_name_Hall 'P -2yac' _space_group_name_H-M_alt 'P 1 n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 n 1' _audit_creation_date 2008-04-29T11:58 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ; 2008-04-29T11:58 Initial CIF as created by GSAS2CIF ; _cell_angle_alpha 90.0 _cell_angle_beta 94.534(4) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 5.18330(24) _cell_length_b 15.3959(6) _cell_length_c 5.94963(25) _cell_volume 473.30(3) _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 2008-04-29T11:58|MP4_TASC|au| _pd_calc_method 'Rietveld Refinement' _pd_instr_location ; ? ; _pd_meas_2theta_range_inc 0.017 _pd_meas_2theta_range_max 109.9854 _pd_meas_2theta_range_min 10.0084 _pd_phase_name Cd(O3PC=CH2(C6H5)).H2O _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 109.9854 _pd_proc_2theta_range_min 10.0084 _pd_proc_info_datetime 2008-04-29T11:58:21 _pd_proc_info_excluded_regions ; ? ; _pd_proc_ls_background_function ; GSAS Background function number 7 with 20 terms. Linear interpolation 1: 3388.25 2: 2770.25 3: 2604.37 4: 2565.07 5: 2712.07 6: 2206.42 7: 1596.14 8: 1497.81 9: 1626.07 10: 1154.63 11: 1292.27 12: 1258.05 13: 1322.22 14: 1199.34 15: 1350.65 16: 1169.67 17: 1113.60 18: 1068.70 19: 1003.96 20: 1017.76 ; _pd_proc_ls_peak_cutoff 0.00300 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.83427 h= 0.000 k= 1.000 l= 0.000 Prefered orientation correction range: Min= 0.76196, Max= 1.72239 ; _pd_proc_ls_profile_function ; CW Profile function number 4 with 21 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) = 5.208 #4(GP) = 0.000 #5(LX) = 0.000 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = -9.1748 #9(sfec) = 0.00 #10(S/L) = 0.0229 #11(H/L) = 0.0230 #12(eta) = 0.8741 #13(S400 ) = 1.8E+00 #14(S040 ) = 9.2E-03 #15(S004 ) = 5.4E-01 #16(S220 ) = 2.4E-01 #17(S202 ) = 7.0E+00 #18(S022 ) = 2.5E-01 #19(S301 ) = 1.9E-01 #20(S103 ) = 2.4E-01 #21(S121 ) = 1.5E-01 Peak tails are ignored where the intensity is below 0.0030 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0573 _pd_proc_ls_prof_wR_expected 0.0190 _pd_proc_ls_prof_wR_factor 0.0772 _pd_spec_mounting ; ? ; _refine_ls_goodness_of_fit_all 5.29 _refine_ls_matrix_type full _refine_ls_number_parameters 78 _refine_ls_number_restraints 38 _refine_ls_R_Fsqd_factor 0.11583 _refine_ls_shift/su_max 0.04 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.202 _reflns_d_resolution_low 5.535 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 12 _reflns_limit_k_min 0 _reflns_limit_l_max 4 _reflns_limit_l_min -4 _reflns_number_total 292 _cod_data_source_file ic201760w_si_002.cif _cod_data_source_block MP4_TASC_publ _cod_original_cell_volume 473.30(5) _cod_original_sg_symbol_H-M 'P n' _cod_original_formula_sum 'H9 C8 Cd O4 P' _cod_database_code 4300023 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +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 0.4556(20) 0.017 0.2246(14) 1.0 Uiso 0.0412(16) 2 P P 0.8830(21) -0.1148(4) 0.2640(14) 1.0 Uiso 0.066(4) 2 O O1 0.8197(33) -0.0870(9) 0.0224(16) 1.0 Uiso 0.066(4) 2 O O2 0.6857(24) -0.0769(8) 0.4211(20) 1.0 Uiso 0.066(4) 2 O O3 1.1528(22) -0.0870(9) 0.3618(22) 1.0 Uiso 0.066(4) 2 C C1 0.3527(33) 0.2326(5) -0.2263(21) 1.0 Uiso 0.066(4) 2 C C21 0.3890(32) 0.2794(8) -0.0045(25) 1.0 Uiso 0.066(4) 2 C C3 0.153(5) 0.2698(13) 0.650(4) 1.0 Uiso 0.066(4) 2 C C22 0.5574(28) 0.3496(13) 0.004(4) 1.0 Uiso 0.066(4) 2 C C26 1.175(4) 0.2815(14) 1.1211(31) 1.0 Uiso 0.066(4) 2 C C23 0.476(5) 0.4285(9) 0.086(4) 1.0 Uiso 0.066(4) 2 C C25 0.0959(35) 0.3600(19) 0.207(4) 1.0 Uiso 0.066(4) 2 C c24 0.262(5) 0.4306(13) 1.213(4) 1.0 Uiso 0.066(4) 2 O Ow2 0.799(4) 0.1166(12) 0.233(5) 1.0 Uiso 0.066(4) 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 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 Cd O2 95.1(6) 2_455 . 1_555 N O1 Cd O2 102.2(6) 2_455 . 2_454 N O1 Cd O3 78.4(5) 2_455 . 1_455 N O1 Cd Ow2 87.4(8) 2_455 . 1_555 N O2 Cd O2 159.5(4) 1_555 . 2_454 N O2 Cd O3 73.8(4) 1_555 . 1_455 N O2 Cd Ow2 92.3(8) 1_555 . 1_555 N O2 Cd O3 98.8(5) 2_454 . 1_455 N O2 Cd Ow2 99.3(7) 2_454 . 1_555 N O3 Cd Ow2 158.9(9) 1_455 . 1_555 N O1 P O2 111.2(6) 1_555 . 1_555 N O1 P O3 113.8(6) 1_555 . 1_555 N O1 P C1 107.5(5) 1_555 . 2_555 N O2 P O3 106.9(6) 1_555 . 1_555 N O2 P C1 107.0(5) 1_555 . 2_555 N O3 P C1 110.2(6) 1_555 . 2_555 N Cd O1 P 146.4(10) 2_554 . 1_555 N Cd O2 Cd 114.7(5) 1_555 . 2_555 N Cd O2 P 106.8(7) 1_555 . 1_555 N Cd O2 P 103.1(6) 2_555 . 1_555 N Cd O3 P 130.7(9) 1_655 . 1_555 N P C1 C21 120.0(7) 2_454 . 1_555 N P C1 C3 118.0(10) 2_454 . 1_554 N C21 C1 C3 108.3(10) 1_555 . 1_554 N C1 C21 C22 116.2(10) 1_555 . 1_555 N C1 C21 C26 115.8(10) 1_555 . 1_454 N C22 C21 C26 119.25(23) 1_555 . 1_454 N C21 C22 C23 119.23(27) 1_555 . 1_555 N C21 C26 C25 119.43(26) 1_656 . 1_656 N C22 C23 c24 119.26(29) 1_555 . 1_554 N C26 C25 c24 119.45(27) 1_454 . 1_554 N C23 c24 C25 119.35(28) 1_556 . 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 Cd P 3.000(10) . 1_555 N Cd P 3.124(10) . 2_454 N Cd O1 2.816(17) . 1_555 N Cd O1 2.235(11) . 2_455 N Cd O2 2.158(11) . 1_555 N Cd O2 2.381(13) . 2_454 N Cd O3 2.428(11) . 1_455 N Cd O3 2.686(12) . 2_454 N Cd Ow2 2.347(13) . 1_555 N P Cd 3.000(10) . 1_555 N P Cd 3.124(10) . 2_555 N P O1 1.511(7) . 1_555 N P O2 1.553(7) . 1_555 N P O3 1.533(7) . 1_555 N P C1 1.821(7) . 2_555 N O1 Cd 2.816(17) . 1_555 N O1 Cd 2.235(11) . 2_554 N O1 P 1.511(7) . 1_555 N O2 Cd 2.158(11) . 1_555 N O2 Cd 2.381(13) . 2_555 N O2 P 1.553(7) . 1_555 N O3 Cd 2.428(11) . 1_655 N O3 Cd 2.686(12) . 2_555 N O3 P 1.533(7) . 1_555 N C1 P 1.821(7) . 2_454 N C1 C21 1.502(7) . 1_555 N C1 C3 1.349(8) . 1_554 N C21 C1 1.502(7) . 1_555 N C21 C22 1.3887(22) . 1_555 N C21 C26 1.3870(22) . 1_454 N C3 C1 1.349(8) . 1_556 N C22 C21 1.3887(22) . 1_555 N C22 C23 1.3870(24) . 1_555 N C26 C21 1.3870(22) . 1_656 N C26 C25 1.3864(23) . 1_656 N C23 C22 1.3870(24) . 1_555 N C23 c24 1.3877(24) . 1_554 N C25 C26 1.3864(23) . 1_454 N C25 c24 1.3869(23) . 1_554 N c24 C23 1.3877(24) . 1_556 N c24 C25 1.3869(23) . 1_556 N Ow2 Cd 2.347(13) . 1_555 N