#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/51/2105141.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_2105141 loop_ _publ_author_name 'Merlini, Marco' 'Perchiazzi, Natale' 'Hanfland, Michael' 'Bossak, Alexei' _publ_section_title ; Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn--Teller effect ; _journal_coeditor_code PS5017 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 266 _journal_page_last 274 _journal_paper_doi 10.1107/S0108768112011226 _journal_volume 68 _journal_year 2012 _chemical_formula_sum 'C Cu2 O5' _chemical_formula_weight 219.1 _chemical_name_systematic ' ?' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90 _cell_angle_beta 96.3516 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.2295 _cell_length_b 12.0064 _cell_length_c 3.1155 _cell_measurement_temperature 293 _cell_volume 343.119 _computing_cell_refinement unknown _computing_data_collection unknown _computing_data_reduction unknown _computing_molecular_graphics unknown _computing_structure_solution unknown _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.55 _diffrn_measured_fraction_theta_max 0.37 _diffrn_radiation_type X-ray _diffrn_radiation_wavelength 0.414 _diffrn_reflns_av_sigmaI/netI 0.0278 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 3 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_number 671 _diffrn_reflns_theta_full 8.97 _diffrn_reflns_theta_max 15.61 _diffrn_reflns_theta_min 2.59 _exptl_absorpt_coefficient_mu 2.587 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 1 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 4.24 _exptl_crystal_F_000 416 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 4.20 _refine_ls_number_constraints 0 _refine_ls_number_parameters 35 _refine_ls_number_reflns 671 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1226 _refine_ls_R_factor_gt 0.0678 _refine_ls_shift/su_max 0.0131 _refine_ls_shift/su_mean 0.0022 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0769 _refine_ls_wR_factor_ref 0.0877 _reflns_number_gt 491 _reflns_number_total 671 _reflns_threshold_expression I>3\s(I) _cod_data_source_file ps5017.cif _cod_data_source_block rosasite_p10 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'None' changed to 'none' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius ; _cod_original_formula_sum 'C1 Cu2 O5' _cod_database_code 2105141 _cod_database_fobs_code 2105141 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z 3 -x,-y,-z 4 x+1/2,-y+1/2,z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_symmetry_multiplicity Cu Cu1 0.5021(2) 0.2891(5) 0.8752(7) 0.0157(8) Uiso d 1 4 Cu Cu2 0.2330(2) 0.3942(4) 0.3752(6) 0.0137(8) Uiso d 1 4 O O1 0.1330(10) 0.133(2) 0.331(3) 0.008(3) Uiso d 1 4 O O2 0.3424(11) 0.2332(15) 0.430(4) 0.016(4) Uiso d 1 4 O O3 0.3399(11) 0.0573(16) 0.632(4) 0.010(3) Uiso d 1 4 O O4 0.0942(11) 0.351(2) 0.898(4) 0.010(3) Uiso d 1 4 O O5 0.3795(10) 0.420(2) 0.855(3) 0.007(3) Uiso d 1 4 C C 0.2709(10) 0.1415(16) 0.451(5) 0.010(5) Uiso d 1 4 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0.2485 0.4750 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' C 0.0000 0.0005 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0019 0.0019 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' 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 Cu1 O1 4_555 2.376(14) yes Cu1 O1 4_556 1.991(15) yes Cu1 O2 . 2.024(12) yes Cu1 O2 1_556 2.484(12) yes Cu1 O4 4_555 1.89(3) yes Cu1 O5 . 1.93(2) yes Cu2 O2 . 2.179(18) yes Cu2 O3 2_556 2.070(19) yes Cu2 O4 1_554 1.923(12) yes Cu2 O4 . 2.240(13) yes Cu2 O5 1_554 2.244(10) yes Cu2 O5 . 1.925(10) yes O1 O2 . 2.27(2) yes O1 O3 . 2.228(18) yes O1 O5 2_546 2.63(4) yes O1 O5 4_454 2.705(15) yes O1 C . 1.290(13) yes O2 O3 . 2.20(3) yes O2 O4 4_555 2.794(18) yes O2 O5 . 2.60(3) yes O2 C . 1.29(2) yes O3 O4 4_555 2.640(19) yes O3 C . 1.29(2) yes O4 O5 . 2.775(17) yes