#------------------------------------------------------------------------------ #$Date: 2025-07-01 15:58:52 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1331 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300019.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_4300019 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 Co O4 P' _chemical_formula_weight 182.93 _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 2008-05-09T22:53 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ; 2008-05-09T22:53 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 5.66454(23) _cell_length_b 9.82816(32) _cell_length_c 4.79868(21) _cell_volume 267.152(18) _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 2008-05-09T22:53|MV2_TASC_PMN21_B|au| _pd_calc_method 'Rietveld Refinement' _pd_instr_location ; ? ; _pd_meas_2theta_range_inc 0.017 _pd_meas_2theta_range_max 109.9864 _pd_meas_2theta_range_min 4.0084 _pd_phase_name Co(O3PCH=CH2)H2O _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 109.77943 _pd_proc_2theta_range_min 3.80143 _pd_proc_info_datetime 2008-05-09T22:53:20 _pd_proc_info_excluded_regions ; ? ; _pd_proc_ls_background_function ; GSAS Background function number 7 with 10 terms. Linear interpolation 1: 25121.1 2: 23503.2 3: 21952.7 4: 19998.8 5: 18537.5 6: 17263.4 7: 16193.2 8: 15233.7 9: 14489.0 10: 13844.1 ; _pd_proc_ls_peak_cutoff 0.00300 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.76968 h= 0.000 k= 1.000 l= 0.000 Prefered orientation correction range: Min= 0.67526, Max= 2.19311 ; _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) = 15.192 #4(GP) = 0.000 #5(LX) = 0.000 #6(LY) = 24.309 #7(S/L) = 0.0201 #8(H/L) = 0.0200 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 17.76 #12(ptec)= 0.00 #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 0.0030 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0070 _pd_proc_ls_prof_wR_expected 0.0073 _pd_proc_ls_prof_wR_factor 0.0101 _pd_spec_mounting ; ? ; _refine_ls_goodness_of_fit_all 1.41 _refine_ls_matrix_type full _refine_ls_number_parameters 33 _refine_ls_number_restraints 10 _refine_ls_R_Fsqd_factor 0.11560 _refine_ls_shift/su_max 0.14 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.255 _reflns_d_resolution_low 4.914 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 8 _reflns_limit_k_min 0 _reflns_limit_l_max 3 _reflns_limit_l_min 0 _reflns_number_total 95 _cod_data_source_file ic201760w_si_002.cif _cod_data_source_block Co(O3PCH=CH2)H2O_PMN21_B_publ _cod_original_cell_volume 267.152(22) _cod_original_formula_sum 'H5 C2 Co O4 P' _cod_database_code 4300019 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 Co Co 0.5 0.02396(33) 0.2086(12) 1.0 Uiso 0.01 2 P P 0.5 -0.1658(4) 0.7815(12) 1.0 Uiso 0.01 2 O O1 0.2806(7) -0.0990(5) 0.9102(15) 1.0 Uiso 0.01 4 O O2 0.5 -0.1447(9) 0.4633(13) 1.0 Uiso 0.01 2 C C1 0.5 -0.3445(6) 0.8599(17) 1.0 Uiso 0.01 2 C C2 0.5 -0.4382(8) 0.6616(24) 1.0 Uiso 0.01 2 O O3 0.5 0.1890(11) -0.1104(21) 1.0 Uiso 0.01 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 Co 2.0 0.000 0.000 12.2841 4.27910 7.34090 0.27840 4.00340 13.5359 2.34880 71.1692 1.01180 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 Co O1 67.10(22) 1_554 . 2_654 N O1 Co O1 160.87(26) 1_554 . 3_554 N O1 Co O1 93.84(15) 1_554 . 4_554 N O1 Co O2 86.86(23) 1_554 . 1_555 N O1 Co O3 87.4(4) 1_554 . 1_555 N O1 Co O1 93.84(15) 2_654 . 3_554 N O1 Co O1 160.87(26) 2_654 . 4_554 N O1 Co O2 86.86(23) 2_654 . 1_555 N O1 Co O3 87.4(4) 2_654 . 1_555 N O1 Co O1 105.1(4) 3_554 . 4_554 N O1 Co O2 90.56(31) 3_554 . 1_555 N O1 Co O3 93.65(34) 3_554 . 1_555 N O1 Co O2 90.56(31) 4_554 . 1_555 N O1 Co O3 93.65(34) 4_554 . 1_555 N O2 Co O3 173.1(5) 1_555 . 1_555 N O1 P O1 108.1(5) 1_555 . 2_655 N O1 P O2 109.9(4) 1_555 . 1_555 N O1 P C1 109.50(32) 1_555 . 1_555 N O1 P O2 109.9(4) 2_655 . 1_555 N O1 P C1 109.50(32) 2_655 . 1_555 N O2 P C1 109.8(4) 1_555 . 1_555 N Co O1 Co 123.27(24) 1_556 . 3_455 N Co O1 P 92.22(28) 1_556 . 1_555 N Co O1 P 127.3(4) 3_455 . 1_555 N Co O2 P 134.2(6) 1_555 . 1_555 N P C1 C2 122.0(6) 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 Co P 2.771(7) . 1_554 N Co O1 2.248(7) . 1_554 N Co O1 2.248(7) . 2_654 N Co O1 2.002(6) . 3_554 N Co O1 2.002(6) . 4_554 N Co O2 2.059(8) . 1_555 N Co O3 2.230(9) . 1_555 N P Co 2.771(7) . 1_556 N P O1 1.5351(26) . 1_555 N P O1 1.5351(26) . 2_655 N P O2 1.541(4) . 1_555 N P C1 1.796(4) . 1_555 N O1 Co 2.248(7) . 1_556 N O1 Co 2.002(6) . 3_455 N O1 P 1.5351(26) . 1_555 N O2 Co 2.059(8) . 1_555 N O2 P 1.541(4) . 1_555 N C1 P 1.796(4) . 1_555 N C1 C2 1.324(4) . 1_555 N C2 C1 1.324(4) . 1_555 N O3 Co 2.230(9) . 1_555 N