A novel phosphate with Co<sup>II</sup> square planar coordination, BaCo<sub>0.5</sub>Fe(PO<sub>4</sub>)<sub>2</sub>: structural and magnetic features.
Alloun, Fouad; Hadouchi, Mohammed; El Arni, Sirine; Assani, Abderrazzak; Saadi, Mohamed; El Marssi, Mimoun; Lahmar, Abdelilah; El Ammari, Lahcen; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1630–1639; doi:10.1039/d3dt03539e

data_7714723
_publ_section_title
;
 A novel phosphate with Co<sup>II</sup> square planar coordination,
 BaCo<sub>0.5</sub>Fe(PO<sub>4</sub>)<sub>2</sub>: structural and magnetic
 features.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1630
_journal_page_last               1639
_journal_paper_doi               10.1039/d3dt03539e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Ba Co0.50 Fe O8 P2'
_chemical_formula_structural     BaCo0.5Fe(PO4)2
_chemical_formula_sum            'Ba Co0.5 Fe O8 P2'
_chemical_formula_weight         412.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-23 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.7062(3)
_cell_length_b                   9.9946(3)
_cell_length_c                   21.8900(7)
_cell_measurement_reflns_used    6910
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.576
_cell_measurement_theta_min      2.343
_cell_volume                     1901.91(11)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 (Farrugia, 2012); DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'PublCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015<i>b</i>)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015<i>a</i>)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'PHOTON100 CMOS area-detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_source         'INCOATEC I\mS micro-focus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            65115
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.576
_diffrn_reflns_theta_min         2.343
_exptl_absorpt_coefficient_mu    10.237
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.5725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    4.323
_exptl_crystal_description       Block
_exptl_crystal_F_000             2274
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.502
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.00027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+4.4442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5817
_reflns_number_total             6910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03539e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7714723.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Ba Co0.50 Fe O8 P2'
_cod_database_code               7714723
_publcif_datablock.id            {9c06847f-d4fa-402f-8483-b0a90cd204a3}
_shelx_res_checksum              61455
_shelx_hkl_checksum              39635