#------------------------------------------------------------------------------
#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/51/2105138.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_2105138
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                 107.13
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6665
_cell_length_b                   9.0153
_cell_length_c                   2.9827
_cell_measurement_temperature    293
_cell_volume                     325.492
_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    0.03
_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            654
_diffrn_reflns_theta_full        9.74
_diffrn_reflns_theta_max         15.44
_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    4.4696
_exptl_crystal_F_000             416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.41
_refine_ls_number_constraints    0
_refine_ls_number_parameters     35
_refine_ls_number_reflns         622
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.0018
_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          0.0928
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                420
_reflns_number_total             622
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ps5017.cif
_cod_data_source_block           rosasite_p7
_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        325.4919
_cod_original_formula_sum        'C1 Cu2 O5'
_cod_database_code               2105138
_cod_database_fobs_code          2105138
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 0.2106(5) 0.0108(3) 0.4453(12) 0.0134(10) Uiso d 1 4
Cu Cu2 0.3929(5) 0.2371(2) 0.1862(10) 0.0101(10) Uiso d 1 4
C C 0.1364(18) 0.2861(12) 0.756(7) 0.017(7) Uiso d 1 4
O O1 0.131(2) 0.1443(11) 0.789(6) 0.009(4) Uiso d 1 4
O O2 0.2293(18) 0.3552(13) 0.884(5) 0.013(4) Uiso d 1 4
O O3 0.065(2) 0.3475(13) 0.407(5) 0.017(5) Uiso d 1 4
O O4 0.355(2) 0.1049(11) 0.639(5) -0.001(4) Uiso d 1 4
O O5 0.428(2) 0.3833(12) -0.266(6) 0.011(4) 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 2.983(6) yes
Cu1 Cu1 1_556 2.983(6) yes
Cu1 Cu2 2_545 3.147(4) yes
Cu1 Cu2 2_546 3.141(6) yes
Cu1 O1 1_554 2.266(15) yes
Cu1 O1 . 2.03(2) yes
Cu1 O2 2_546 1.988(18) yes
Cu1 O2 2_547 2.378(14) yes
Cu1 O4 . 1.94(3) yes
Cu1 O5 2_545 2.03(2) yes
Cu2 Cu2 1_554 2.983(5) yes
Cu2 Cu2 1_556 2.983(5) yes
Cu2 O2 1_554 2.27(2) yes
Cu2 O3 4_555 2.22(2) yes
Cu2 O4 1_554 1.964(12) yes
Cu2 O4 . 1.965(19) yes
Cu2 O5 . 2.027(19) yes
Cu2 O5 1_556 2.045(14) yes
C O1 . 1.286(15) yes
C O2 . 1.29(3) yes
C O3 . 1.29(2) yes