#------------------------------------------------------------------------------ #$Date: 2025-07-01 15:58:52 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1331 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300020.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_4300020 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 Ni O4 P' _chemical_formula_weight 182.69 _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 2008-05-09T22:27 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ; 2008-05-09T22:27 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 5.59305(11) _cell_length_b 9.80728(19) _cell_length_c 4.74367(13) _cell_volume 260.203(10) _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 2008-05-09T22:27|MV4_TASC_R4_PMN21|au| _pd_calc_method 'Rietveld Refinement' _pd_instr_location ; ? ; _pd_meas_2theta_range_inc 0.017 _pd_meas_2theta_range_max 109.98441 _pd_meas_2theta_range_min 16.0084 _pd_phase_name Ni(O3PCH=CH2)H2O _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 109.89615 _pd_proc_2theta_range_min 15.92015 _pd_proc_info_datetime 2008-05-09T22:27:18 _pd_proc_info_excluded_regions ; ? ; _pd_proc_ls_background_function ; GSAS Background function number 7 with 10 terms. Linear interpolation 1: -73.0196 2: 15.7338 3: -201.121 4: -211.213 5: -173.183 6: 60.8806 7: -35.9872 8: -24.4511 9: -34.2597 10: -18.7618 ; _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) = 39.734 #4(GP) = 0.000 #5(LX) = 0.000 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0200 #11(H/L) = 0.0200 #12(eta) = 0.8901 #13(S400 ) = 7.1E-02 #14(S040 ) = 7.9E-02 #15(S004 ) = 1.4E-01 #16(S220 ) = 2.2E-01 #17(S202 ) = 8.1E-01 #18(S022 ) = 6.9E-01 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 0.0483 _pd_proc_ls_prof_wR_expected 0.0192 _pd_proc_ls_prof_wR_factor 0.0654 _pd_spec_mounting ; ? ; _refine_ls_goodness_of_fit_all 0.35 _refine_ls_matrix_type full _refine_ls_number_parameters 47 _refine_ls_number_restraints 10 _refine_ls_R_Fsqd_factor 0.08570 _refine_ls_shift/su_max 0.20 _refine_ls_shift/su_mean 0.02 _reflns_d_resolution_high 0.944 _reflns_d_resolution_low 4.904 _reflns_limit_h_max 5 _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 205 _cod_data_source_file ic201760w_si_002.cif _cod_data_source_block Ni(O3PCH=CH2)H2O_PMN21_publ _cod_original_cell_volume 260.203(14) _cod_original_formula_sum 'H5 C2 Ni O4 P' _cod_database_code 4300020 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 Ni Ni 0.5 0.01872(13) 0.1945(5) 1.0 Uiso 0.0468(5) 2 P P 0.5 -0.16442(18) 0.7777(5) 1.0 Uiso 0.0468(5) 2 O O1 0.27722(19) -0.09885(26) 0.9129(7) 1.0 Uiso 0.0490(9) 4 O O2 0.5 -0.1494(4) 0.4565(5) 1.0 Uiso 0.0490(9) 2 C C1 0.5 -0.34333(25) 0.8700(8) 1.0 Uiso 0.0490(9) 2 C C2 0.5 -0.43992(29) 0.6762(13) 1.0 Uiso 0.0490(9) 2 O O3 0.5 0.1863(5) -0.1132(15) 1.0 Uiso 0.0490(9) 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 Ni 2.0 0.000 0.000 12.8376 3.87850 7.29200 0.25650 4.44380 12.1763 2.38000 66.3421 1.03410 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 Ni O1 70.46(8) 1_554 . 2_654 N O1 Ni O1 164.98(10) 1_554 . 3_554 N O1 Ni O1 94.70(7) 1_554 . 4_554 N O1 Ni O2 86.90(7) 1_554 . 1_555 N O1 Ni O3 89.35(18) 1_554 . 1_555 N O1 Ni O1 94.70(7) 2_654 . 3_554 N O1 Ni O1 164.98(10) 2_654 . 4_554 N O1 Ni O2 86.90(7) 2_654 . 1_555 N O1 Ni O3 89.35(18) 2_654 . 1_555 N O1 Ni O1 100.02(16) 3_554 . 4_554 N O1 Ni O2 90.10(12) 3_554 . 1_555 N O1 Ni O3 92.84(14) 3_554 . 1_555 N O1 Ni O2 90.10(12) 4_554 . 1_555 N O1 Ni O3 92.84(14) 4_554 . 1_555 N O2 Ni O3 175.41(23) 1_555 . 1_555 N O1 P O1 107.81(15) 1_555 . 2_655 N O1 P O2 111.96(10) 1_555 . 1_555 N O1 P C1 107.69(11) 1_555 . 1_555 N O1 P O2 111.96(10) 2_655 . 1_555 N O1 P C1 107.69(11) 2_655 . 1_555 N O2 P C1 109.54(14) 1_555 . 1_555 N Ni O1 Ni 123.46(11) 1_556 . 3_455 N Ni O1 P 90.79(9) 1_556 . 1_555 N Ni O1 P 124.61(15) 3_455 . 1_555 N Ni O2 P 132.54(25) 1_555 . 1_555 N P C1 C2 121.84(23) 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 Ni P 2.6712(25) . 1_554 N Ni O1 2.1601(23) . 1_554 N Ni O1 2.1601(23) . 2_654 N Ni O1 2.0237(25) . 3_554 N Ni O1 2.0237(25) . 4_554 N Ni O2 2.065(4) . 1_555 N Ni O3 2.198(7) . 1_555 N P Ni 2.6712(25) . 1_556 N P O1 1.5420(11) . 1_555 N P O1 1.5420(11) . 2_655 N P O2 1.5306(18) . 1_555 N P C1 1.8084(18) . 1_555 N O1 Ni 2.1601(23) . 1_556 N O1 Ni 2.0237(25) . 3_455 N O1 P 1.5420(11) . 1_555 N O2 Ni 2.065(4) . 1_555 N O2 P 1.5306(18) . 1_555 N C1 P 1.8084(18) . 1_555 N C1 C2 1.3201(21) . 1_555 N C2 C1 1.3201(21) . 1_555 N O3 Ni 2.198(7) . 1_555 N