Structural study and physical properties of a new phosphate KCuFe(PO4)2
Badri, Abdessalem; Hidouri, Mourad; López, María Luisa; Pico, Carlos; Wattiaux, Alain; Amara, Mongi Ben; Journal of Solid State Chemistry 184 (2011) 937–944; doi:10.1016/j.jssc.2011.02.021

data_1563289
_publ_section_title
;
 Structural study and physical properties of a new phosphate KCuFe(PO4)2
;
_journal_issue                   4
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              937
_journal_page_last               944
_journal_paper_doi               10.1016/j.jssc.2011.02.021
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'Cu Fe K O8 P2'
_chemical_formula_weight         348.43
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.958(3)
_cell_length_b                   9.9310(10)
_cell_length_c                   9.0390(10)
_cell_measurement_temperature    293(2)
_cell_volume                     644.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2469
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    6.705
_exptl_crystal_density_diffrn    3.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.099(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.6761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                1771
_reflns_number_total             1872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-937.cif
_cod_data_source_block           mourad20
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1563289