Heptairon bis(phosphate) tetrakis(hydrogenphosphate)
Zhou, Bei-Chuan; Yao, You-Wei; Wang, Ru-Ji; Acta Crystallographica Section C 58 (2002) i109–i110; doi:10.1107/S0108270102009873

data_2012856
_publ_section_title
;
 Heptairon bis(phosphate) tetrakis(hydrogenphosphate)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i109
_journal_page_last               i110
_journal_paper_doi               10.1107/S0108270102009873
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'Fe7 (P O4)2 (H P O4)4'
_chemical_formula_sum            'Fe7 H4 O24 P6'
_chemical_formula_weight         964.80
_chemical_name_systematic
;
Heptairon tetrakis(hydrogenphosphate) bis(phosphate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                104.03(4)
_cell_angle_beta                 109.17(2)
_cell_angle_gamma                101.66(3)
_cell_formula_units_Z            1
_cell_length_a                   6.528(3)
_cell_length_b                   7.956(4)
_cell_length_c                   9.501(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.4
_cell_measurement_theta_min      5.9
_cell_volume                     430.3(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.040
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2420
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.431
_exptl_absorpt_correction_T_max  0.526
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0010P)^2^+6.4359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                1537
_reflns_number_total             1921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1377.cif
_cod_data_source_block           I
_cod_original_cell_volume        430.3(3)
_cod_original_formula_sum        'H4 Fe7 O24 P6'
_cod_database_code               2012856
_cod_database_fobs_code          2012856