Ionothermal synthesis of open-framework metal phosphates with a Kagome lattice network exhibiting canted anti-ferromagnetism
Guangmei Wang; Martin Valldor; Bert Mallick; Anja-Verena Mudring; Journal of Materials Chemistry C 2 (2014) 7417–7427; doi:10.1039/C4TC00290C

data_7229157
_publ_section_title
;
 Ionothermal synthesis of open-framework metal phosphates with a Kagome
 lattice network exhibiting canted anti-ferromagnetism
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7417
_journal_page_last               7427
_journal_paper_doi               10.1039/C4TC00290C
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'F Fe1.5 H2 K0.5 O6 P1.5'
_chemical_formula_weight         266.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.003(4)
_cell_length_b                   7.4692(15)
_cell_length_c                   7.6879(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1120.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6519
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    4.729
_exptl_crystal_density_diffrn    3.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1307
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                1047
_reflns_number_total             1307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4tc00290c1-4.cif.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'F Fe1.50 H2 K0.50 O6 P1.50'
_cod_database_code               7229157