Magnetic properties of synthetic libethenite Cu2PO4OH: a new spin-gap system.
Belik, Alexei A.; Koo, Hyun-Joo; Whangbo, Myung-Hwan; Tsujii, Naohito; Naumov, Pance; Takayama-Muromachi, Eiji; Inorganic chemistry 46 (2007) 8684–8689; doi:10.1021/ic7008418

data_4339591
_publ_section_title
;
 Magnetic properties of synthetic libethenite Cu2PO4OH: a new spin-gap
 system.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8684
_journal_page_last               8689
_journal_paper_doi               10.1021/ic7008418
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         Cu2(OH)PO4
_chemical_formula_sum            'Cu2 H O5 P'
_chemical_formula_weight         239.06
_chemical_name_common            'libethenite (mineralogical)'
_chemical_name_systematic
;
 copper(II) hydroxyphosphate
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_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
_audit_creation_method           'Manual editing of SHELXL-97''
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0513(9)
_cell_length_b                   8.3775(10)
_cell_length_c                   5.8799(7)
_cell_measurement_temperature    200(2)
_cell_volume                     396.60(8)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT (Bruker, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1992)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX CCD diffractometer'
_diffrn_measurement_method       '\w scan'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6262
_diffrn_reflns_theta_full        30.19
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    11.027
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.977
_refine_diff_density_min         -2.658
_refine_diff_density_rms         0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.364
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.364
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0591P)^2^+0.2254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                577
_reflns_number_total             617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7008418-file001.cif
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      Pnnm
_cod_original_formula_sum        'H Cu2 O5 P'
_cod_database_code               4339591