Magnetostructural correlations in the antiferromagnetic Co2−x Cux(OH)AsO4 (x=0 and 0.3) phases
de Pedro, I.; Rojo, J.M.; Pizarro, J.L.; Rodríguez Fernández, J.; Arriortua, M.I.; Rojo, T.; Journal of Solid State Chemistry 184 (2011) 2075–2082; doi:10.1016/j.jssc.2011.05.060

data_1563194
_publ_section_title
;
 Magnetostructural correlations in the antiferromagnetic Co2&#x2212;x
 Cux(OH)AsO4 (x=0 and 0.3) phases
;
_journal_issue                   8
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2075
_journal_page_last               2082
_journal_paper_doi               10.1016/j.jssc.2011.05.060
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'As Co1.7 Cu0.3 H O5'
_chemical_formula_weight         275.17
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3156(9)
_cell_length_b                   8.5234(18)
_cell_length_c                   6.0468(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.8261
_cell_measurement_theta_min      3.3623
_cell_volume                     428.58(11)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)
        (compiled Sep 23 2004,08:58:26)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)
        (compiled Sep 23 2004,08:58:26)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)
        (compiled Sep 23 2004,08:58:26)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_orient_matrix_UB_11      0.0313674515
_diffrn_orient_matrix_UB_12      -0.0263765475
_diffrn_orient_matrix_UB_13      -0.1025540882
_diffrn_orient_matrix_UB_21      0.0785722202
_diffrn_orient_matrix_UB_22      -0.000391154
_diffrn_orient_matrix_UB_23      0.0456503237
_diffrn_orient_matrix_UB_31      -0.0108680676
_diffrn_orient_matrix_UB_32      -0.0789259621
_diffrn_orient_matrix_UB_33      0.0340319536
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3955
_diffrn_reflns_theta_full        31.9
_diffrn_reflns_theta_max         31.9
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    15.637
_exptl_absorpt_correction_T_max  0.50581
_exptl_absorpt_correction_T_min  0.21966
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.24 beta (release 23.09.2004 CrysAlis171 .NET)
        (compiled Sep 23 2004,08:58:26)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_density_diffrn    4.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.06481
_exptl_crystal_size_mid          0.03549
_exptl_crystal_size_min          0.02415
_refine_diff_density_max         1.604
_refine_diff_density_min         -1.08
_refine_diff_density_rms         0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         742
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                585
_reflns_number_total             742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-2075.cif
_cod_data_source_block           cocu3absd
_cod_original_formula_sum        'H As Co1.70 Cu0.30 O5'
_cod_database_code               1563194