#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004765.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2004765 loop_ _publ_author_name 'Glaum, R.' 'Schmidt, A.' _publ_section_title ; Cobalt Silicon Diphosphate, Co~2~Si(P~2~O~7~)~2~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 762 _journal_page_last 764 _journal_volume 52 _journal_year 1996 _chemical_formula_structural Co~2~Si(P~2~O~7~)~2~ _chemical_formula_sum 'Co2 O14 P4 Si' _chemical_formula_weight 493.83 _chemical_name_systematic 'Cobalt Silicon Diphosphate' _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 103.418(9) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 16.897(2) _cell_length_b 4.9442(5) _cell_length_c 12.2950(10) _cell_measurement_reflns_used '68 (19 independent)' _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.9 _cell_measurement_theta_min 16.5 _cell_volume 999.11(18) _computing_cell_refinement STADI4 _computing_data_collection 'STADI4 software (Stoe & Cie, 1995)' _computing_data_reduction STADI4 _computing_molecular_graphics 'ATOMS (Dowty, 1995)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'AED-2 diffractometer' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0381 _diffrn_reflns_av_sigmaI/netI 0.0295 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 5468 _diffrn_reflns_theta_max 29.95 _diffrn_reflns_theta_min 2.48 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 4.174 _exptl_absorpt_correction_T_max 0.7250 _exptl_absorpt_correction_T_min 0.5873 _exptl_absorpt_correction_type '\y scan (North, Phillips & Mathews, 1968)' _exptl_crystal_colour 'pale violet' _exptl_crystal_density_diffrn 3.283 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 960 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.408 _refine_diff_density_min -0.404 _refine_ls_extinction_coef 0.0018(2) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 1.047 _refine_ls_goodness_of_fit_obs 1.096 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 97 _refine_ls_number_reflns 1446 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.047 _refine_ls_restrained_S_obs 1.096 _refine_ls_R_factor_all 0.0398 _refine_ls_R_factor_obs 0.0200 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.5839P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.0505 _refine_ls_wR_factor_obs 0.0460 _reflns_number_observed 1123 _reflns_number_total 1446 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file jz1108.cif _[local]_cod_data_source_block cosipo _[local]_cod_cif_authors_sg_H-M 'C 2/c' _[local]_cod_chemical_formula_sum_orig 'Co2 O14 P4 Si1' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times). '_geom_bond_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (33 times). '_geom_angle_publ_flag' value 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 999.1(2) _cod_database_code 2004765 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co 0.00685(14) 0.00782(14) 0.00862(13) 0.00132(11) 0.00199(10) -0.00048(10) Si 0.0039(3) 0.0071(3) 0.0049(3) 0.000 0.0007(2) 0.000 P1 0.0054(2) 0.0074(2) 0.0064(2) 0.0004(2) 0.0022(2) -0.0001(2) P2 0.0056(2) 0.0066(2) 0.0056(2) 0.0006(2) 0.0012(2) 0.0002(2) O1 0.0080(7) 0.0106(7) 0.0099(6) 0.0003(6) 0.0049(5) -0.0019(6) O2 0.0093(7) 0.0089(7) 0.0154(7) 0.0019(6) 0.0038(6) -0.0019(6) O3 0.0086(7) 0.0115(8) 0.0089(6) 0.0025(6) 0.0008(5) -0.0010(5) O4 0.0100(7) 0.0140(8) 0.0070(6) 0.0012(6) 0.0037(5) 0.0018(5) O5 0.0092(7) 0.0101(7) 0.0127(7) 0.0021(6) 0.0020(6) -0.0032(5) O6 0.0095(7) 0.0105(7) 0.0094(6) -0.0025(6) 0.0017(5) 0.0000(6) O7 0.0107(7) 0.0137(8) 0.0120(6) 0.0050(6) -0.0003(6) 0.0038(6) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Co 0.24670(2) 0.14994(6) 0.62975(2) 0.00773(9) Uani d . 1 Co Si 0.0000 0.8439(2) 0.7500 0.00535(15) Uani d S 1 Si P1 0.12470(3) 0.63442(12) 0.63418(4) 0.00626(11) Uani d . 1 P P2 0.13536(3) 0.83091(11) 0.41479(4) 0.00596(11) Uani d . 1 P O1 0.04428(9) 0.6531(3) 0.67674(12) 0.0090(3) Uani d . 1 O O2 0.14261(9) 0.3447(3) 0.61930(12) 0.0111(3) Uani d . 1 O O3 0.30755(9) 0.3038(3) 0.79627(12) 0.0099(3) Uani d . 1 O O4 0.09356(10) 0.7791(3) 0.51626(12) 0.0101(3) Uani d . 1 O O5 0.34594(9) -0.0690(3) 0.63241(12) 0.0108(3) Uani d . 1 O O6 0.20389(9) 1.0275(3) 0.45361(12) 0.0099(3) Uani d . 1 O O7 0.06365(10) 0.9656(3) 0.33043(13) 0.0126(3) Uani d . 1 O loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 Co O5 . . 175.30(7) n O2 Co O6 . 7_566 92.60(6) n O5 Co O6 . 7_566 89.57(6) n O2 Co O3 . . 96.21(6) n O5 Co O3 . . 87.87(6) n O6 Co O3 7_566 . 92.15(6) n O2 Co O6 . 1_545 89.19(6) n O5 Co O6 . 1_545 87.13(6) n O6 Co O6 7_566 1_545 79.15(6) n O3 Co O6 . 1_545 169.99(6) n O2 Co O3 . 4_546 87.52(6) n O5 Co O3 . 4_546 90.02(6) n O6 Co O3 7_566 4_546 175.90(5) n O3 Co O3 . 4_546 91.91(4) n O6 Co O3 1_545 4_546 96.76(6) n O7 Si O7 6_576 5_576 107.35(13) n O7 Si O1 6_576 . 111.18(8) n O7 Si O1 5_576 . 109.60(8) n O7 Si O1 6_576 2_556 109.60(8) n O7 Si O1 5_576 2_556 111.18(8) n O1 Si O1 . 2_556 107.96(12) n O2 P1 O3 . 4_556 117.05(9) n O2 P1 O1 . . 108.37(9) n O3 P1 O1 4_556 . 112.30(9) n O2 P1 O4 . . 110.79(9) n O3 P1 O4 4_556 . 108.23(9) n O1 P1 O4 . . 98.54(8) n O5 P2 O6 7_556 . 118.09(9) n O5 P2 O7 7_556 . 108.52(9) n O6 P2 O7 . . 111.08(9) n O5 P2 O4 7_556 . 109.88(9) n O6 P2 O4 . . 107.76(9) n O7 P2 O4 . . 100.00(9) n P1 O1 Si . . 140.81(11) y P1 O2 Co . . 131.60(10) y P1 O3 Co 4_546 . 117.59(8) y P1 O3 Co 4_546 4_556 121.50(8) y Co O3 Co . 4_556 119.76(7) y P2 O4 P1 . . 132.33(11) y P2 O5 Co 7_556 . 136.39(10) y P2 O6 Co . 7_566 132.82(9) y P2 O6 Co . 1_565 122.90(9) y Co O6 Co 7_566 1_565 100.85(6) y P2 O7 Si . 5_576 168.89(13) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co O2 . 1.983(2) y Co O5 . 1.990(2) y Co O6 7_566 2.165(2) y Co O3 . 2.2024(15) y Co O6 1_545 2.2028(15) y Co O3 4_546 2.232(2) y Si O7 6_576 1.590(2) y Si O7 5_576 1.590(2) y Si O1 . 1.604(2) y Si O1 2_556 1.604(2) y P1 O2 . 1.484(2) y P1 O3 4_556 1.513(2) y P1 O1 . 1.568(2) y P1 O4 . 1.593(2) y P2 O5 7_556 1.483(2) y P2 O6 . 1.502(2) y P2 O7 . 1.551(2) y P2 O4 . 1.591(2) y O3 P1 4_546 1.513(2) n O3 Co 4_556 2.232(2) n O5 P2 7_556 1.483(2) n O6 Co 7_566 2.165(2) n O6 Co 1_565 2.2028(14) n O7 Si 5_576 1.590(2) n