#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/51/2105136.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_2105136
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                 95.0321
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1142
_cell_length_b                   12.0534
_cell_length_c                   3.0574
_cell_measurement_temperature    293
_cell_volume                     334.583
_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 0.38
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     0.414
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            643
_diffrn_reflns_theta_full        9.44
_diffrn_reflns_theta_max         15.33
_diffrn_reflns_theta_min         2.61
_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    4.3481
_exptl_crystal_F_000             416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.60
_refine_ls_number_constraints    0
_refine_ls_number_parameters     34
_refine_ls_number_reflns         612
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.0017
_refine_ls_shift/su_mean         0.0005
_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          0.0859
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                442
_reflns_number_total             612
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            ps5017.cif
_cod_data_source_block           malachite_p5
_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        334.5825
_cod_original_formula_sum        'C1 Cu2 O5'
_cod_database_code               2105136
_cod_database_fobs_code          2105136
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 0.5042(2) 0.2894(5) 0.8647(9) 0.0138(9) Uiso d 1 4
Cu Cu2 0.2337(3) 0.3939(5) 0.3669(7) 0.0127(9) Uiso d 1 4
O O1 0.1355(11) 0.137(2) 0.311(4) 0.008(4) Uiso d 1 4
O O2 0.3451(13) 0.2327(17) 0.420(5) 0.019(4) Uiso d 1 4
O O3 0.3432(11) 0.0586(17) 0.627(4) 0.002(3) Uiso d 1 4
O O4 0.0923(12) 0.349(2) 0.876(4) 0.009(4) Uiso d 1 4
O O5 0.3800(12) 0.415(3) 0.847(4) 0.015(4) Uiso d 1 4
C C 0.2744(12) 0.1404(17) 0.431(6) 0.006(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
Cu1 O1 4_555 2.330(15)
Cu1 O1 4_556 1.947(16)
Cu1 O2 . 2.017(14)
Cu1 O2 1_556 2.425(15)
Cu1 O4 4_555 1.85(3)
Cu1 O5 . 1.89(3)
Cu2 O2 . 2.191(19)
Cu2 O3 2_556 2.11(2)
Cu2 O4 1_554 1.967(14)
Cu2 O4 . 2.174(14)
Cu2 O5 1_554 2.177(13)
Cu2 O5 . 1.912(12)
O1 O2 . 2.23(2)
O1 O3 . 2.257(19)
O1 O5 2_546 2.72(4)
O1 O5 4_454 2.693(17)
O1 C . 1.288(15)
O2 O3 . 2.19(3)
O2 O4 4_555 2.73(2)
O2 O5 . 2.56(3)
O2 C . 1.29(3)
O3 O4 4_555 2.58(2)
O3 C . 1.29(2)
O3 C 1_556 2.77(2)
O4 O5 . 2.750(19)
