#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/51/2105140.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_2105140 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 107.05 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.582 _cell_length_b 8.965 _cell_length_c 2.9572 _cell_measurement_temperature 293 _cell_volume 318.905 _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 0.54 _diffrn_measured_fraction_theta_max 0.37 _diffrn_radiation_type X-ray _diffrn_radiation_wavelength 0.414 _diffrn_reflns_av_sigmaI/netI 0.0272 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 3 _diffrn_reflns_limit_l_min -3 _diffrn_reflns_number 630 _diffrn_reflns_theta_full 9.86 _diffrn_reflns_theta_max 15.22 _diffrn_reflns_theta_min 2.63 _exptl_absorpt_coefficient_mu 2.885 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 1 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 4.5619 _exptl_crystal_F_000 416 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 6.16 _refine_ls_number_constraints 0 _refine_ls_number_parameters 35 _refine_ls_number_reflns 630 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1469 _refine_ls_R_factor_gt 0.0988 _refine_ls_shift/su_max 0.0012 _refine_ls_shift/su_mean 0.0002 _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 0.1260 _refine_ls_wR_factor_ref 0.1298 _reflns_number_gt 445 _reflns_number_total 630 _reflns_threshold_expression I>3\s(I) _cod_data_source_file ps5017.cif _cod_data_source_block rosasite_p9 _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_cell_volume 318.9047 _cod_original_formula_sum 'C1 Cu2 O5' _cod_database_code 2105140 _cod_database_fobs_code 2105140 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 0.2080(6) 0.0129(4) 0.4362(15) 0.0125(13) Uiso d 1 4 Cu Cu2 0.3926(7) 0.2391(4) 0.1893(14) 0.0131(13) Uiso d 1 4 C C 0.139(2) 0.2869(16) 0.712(9) 0.012(8) Uiso d 1 4 O O1 0.129(3) 0.1460(15) 0.761(8) 0.010(5) Uiso d 1 4 O O2 0.231(2) 0.3571(16) 0.902(7) 0.004(5) Uiso d 1 4 O O3 0.057(2) 0.3495(18) 0.409(6) 0.010(5) Uiso d 1 4 O O4 0.358(4) 0.1057(16) 0.665(7) 0.006(5) Uiso d 1 4 O O5 0.429(3) 0.3875(18) -0.261(8) 0.017(6) 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 Cu1 1_554 2.957(7) yes Cu1 Cu1 1_556 2.957(7) yes Cu1 Cu2 . 3.321(10) yes Cu1 Cu2 2_545 3.111(5) yes Cu1 Cu2 2_546 3.111(7) yes Cu1 O1 1_554 2.29(2) yes Cu1 O1 . 1.98(3) yes Cu1 O2 2_546 2.00(2) yes Cu1 O2 2_547 2.344(18) yes Cu1 O4 . 1.99(4) yes Cu1 O5 2_545 2.00(3) yes Cu2 Cu2 1_554 2.957(7) yes Cu2 Cu2 1_556 2.957(7) yes Cu2 O2 1_554 2.23(2) yes Cu2 O3 4_555 2.13(3) yes Cu2 O4 1_554 1.905(19) yes Cu2 O4 . 1.99(3) yes Cu2 O5 . 2.03(3) yes Cu2 O5 1_556 2.05(2) yes C O1 . 1.28(2) yes C O2 . 1.28(3) yes C O3 . 1.28(3) yes