Synthesis and crystal structure of a new open-framework iron phosphate (NH4)4Fe3(OH)2F2[H3(PO4)4]: Novel linear trimer of corner-sharing Fe(III) octahedra
Mi, Jin-Xiao; Wang, Cheng-Xin; Chen, Ning; Li, Rong; Pan, Yuanming; Journal of Solid State Chemistry 183 (2010) 2763–2769; doi:10.1016/j.jssc.2010.09.008

data_1563378
_publ_section_title
;
 Synthesis and crystal structure of a new open-framework iron phosphate
 (NH4)4Fe3(OH)2F2[H3(PO4)4]: Novel linear trimer of corner-sharing Fe(III)
 octahedra
;
_journal_issue                   12
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2763
_journal_page_last               2769
_journal_paper_doi               10.1016/j.jssc.2010.09.008
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'F2 Fe3 H21 N4 O18 P4'
_chemical_formula_weight         694.64
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.109(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2614(13)
_cell_length_b                   9.844(2)
_cell_length_c                   14.271(3)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.51
_cell_volume                     879.0(3)
_computing_cell_refinement       'Bruker AXS Software(2001)'
_computing_data_collection       'Bruker AXS Software(2001)'
_computing_data_reduction        'Bruker AXS Software(2001)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1997-2004) &  ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker AXS Diffraction CCD area-detector'
_diffrn_measurement_method       '600 images,\D\w=1\%, Exp time: 40 s'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9897
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.933
_exptl_absorpt_correction_T_max  0.8437
_exptl_absorpt_correction_T_min  0.5779
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker AXS Software(2001)'
_exptl_crystal_colour            'pale gray pink'
_exptl_crystal_density_diffrn    2.624
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.194
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+5.8802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                2063
_reflns_number_total             2119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2763.cif
_cod_data_source_block           mm_final
_cod_original_cell_volume        879.1(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563378