#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/51/2105135.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_2105135
loop_
_publ_author_name
'Merlini, Marco'
'Perchiazzi, Natale'
'Hanfland, Michael'
'Bossak, Alexei'
_publ_section_title
;
 Phase transition at high pressure in Cu₂CO₃(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                 95.7294
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1834
_cell_length_b                   12.0234
_cell_length_c                   3.0886
_cell_measurement_temperature    293
_cell_volume                     339.326
_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 0.57
_diffrn_measured_fraction_theta_max 0.34
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     0.414
_diffrn_reflns_av_sigmaI/netI    0.0277
_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            605
_diffrn_reflns_theta_full        8.62
_diffrn_reflns_theta_max         15.54
_diffrn_reflns_theta_min         2.58
_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    4.2874
_exptl_crystal_F_000             416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.36
_refine_ls_number_constraints    0
_refine_ls_number_parameters     35
_refine_ls_number_reflns         605
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                436
_reflns_number_total             605
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            ps5017.cif
_cod_data_source_block           malachite_p4
_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        339.3263
_cod_original_formula_sum        'C1 Cu2 O5'
_cod_database_code               2105135
_cod_database_fobs_code          2105135
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 0.5033(3) 0.2887(5) 0.8718(8) 0.0134(9) Uiso d 1 4
Cu Cu2 0.2328(3) 0.3942(5) 0.3701(7) 0.0138(9) Uiso d 1 4
O O1 0.1336(14) 0.137(3) 0.321(5) 0.028(5) Uiso d 1 4
O O2 0.3403(13) 0.2323(18) 0.426(4) 0.016(4) Uiso d 1 4
O O3 0.3397(13) 0.0545(18) 0.623(4) 0.014(4) Uiso d 1 4
O O4 0.0934(14) 0.347(3) 0.880(5) 0.020(4) Uiso d 1 4
O O5 0.3779(12) 0.416(2) 0.846(4) 0.012(4) Uiso d 1 4
C C 0.2717(14) 0.1392(18) 0.445(6) 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 O1 4_555 2.350(18) yes
Cu1 O1 4_556 1.953(19) yes
Cu1 O2 . 2.046(14) yes
Cu1 O2 1_556 2.478(14) yes
Cu1 O4 4_555 1.83(3) yes
Cu1 O5 . 1.92(3) yes
Cu2 O2 . 2.18(2) yes
Cu2 O3 2_556 2.04(2) yes
Cu2 O4 1_554 1.965(15) yes
Cu2 O4 . 2.201(16) yes
Cu2 O5 1_554 2.214(12) yes
Cu2 O5 . 1.901(11) yes
O1 O2 . 2.21(3) yes
O1 O3 . 2.26(2) yes
O1 O5 2_546 2.71(4) yes
O1 O5 4_454 2.720(19) yes
O1 C . 1.289(18) yes
O2 O3 . 2.22(3) yes
O2 O4 4_555 2.76(2) yes
O2 O5 . 2.57(3) yes
O2 C . 1.29(3) yes
O3 O4 4_555 2.66(2) yes
O3 C . 1.29(3) yes
O4 O5 . 2.75(2) yes
