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_1563193
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'H1 As1 Co2 O5'
_chemical_formula_sum            'As Co2 H O5'
_chemical_formula_weight         273.79
_space_group_crystal_system      orthorhombic
_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                   8.277(2)
_cell_length_b                   8.559(2)
_cell_length_c                   6.0387(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     427.80(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3083
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         4.93
_exptl_absorpt_coefficient_mu    15.337
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         427
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.541
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                303
_reflns_number_total             427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-2075.cif
_cod_data_source_block           coasd
_cod_original_formula_sum        'H As Co2 O5'
_cod_database_code               1563193