Low-temperature structural phase transition in synthetic libethenite Cu2PO4OH
Belik, Alexei A.; Naumov, Panče; Kim, Jungeun; Tsuda, Shunsuke; Journal of Solid State Chemistry 184 (2011) 3128–3133; doi:10.1016/j.jssc.2011.09.026

data_1563124
_publ_section_title
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 Low-temperature structural phase transition in synthetic libethenite
 Cu2PO4OH
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_journal_issue                   11
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              3128
_journal_page_last               3133
_journal_paper_doi               10.1016/j.jssc.2011.09.026
_journal_volume                  184
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'Cu2 H O5 P'
_chemical_formula_sum            'Cu2 H O5 P'
_chemical_formula_weight         239.06
_chemical_name_common            libethenite
_chemical_name_mineral           Libethenite
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0553(8)
_cell_length_b                   8.3750(9)
_cell_length_c                   5.8818(6)
_cell_measurement_temperature    180(2)
_cell_volume                     396.80(7)
_computing_cell_refinement       'SMART-NT (Bruker, 1996)'
_computing_data_collection       'SMART-NT (Bruker, 1996)'
_computing_data_reduction        'SAINT-Plus-NT (Bruker, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX90 (Sheldrick, 1997)'
_database_code_amcsd             0020445
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'APEX SMART diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2702
_diffrn_reflns_theta_full        26.23
_diffrn_reflns_theta_max         26.23
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    11.021
_exptl_absorpt_correction_T_max  0.2486
_exptl_absorpt_correction_T_min  0.2166
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.700
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    allref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.384
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.8399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                411
_reflns_number_total             419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-3128.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               1563124