The triple pyrophosphate Cs~3~CaFe(P~2~O~7~)~2~
Strutynska, Nataliya Yu.; Baumer, Vyacheslav N.; Zatovsky, Igor V.; Babaryk, Artem A.; Slobodyanik, Nikolay S.; Acta Crystallographica Section C 66 (2010) i39–i41; doi:10.1107/S0108270110007195

data_2017608
_publ_section_title
;
 The triple pyrophosphate Cs~3~CaFe(P~2~O~7~)~2~
;
_journal_coeditor_code           FN3046
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i39
_journal_page_last               i41
_journal_paper_doi               10.1107/S0108270110007195
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Cs3 Ca Fe (P2 O7)2'
_chemical_formula_moiety         'Ca (+2) Cs(+1)3 Fe(3+) (P2 O7)(-4)2'
_chemical_formula_sum            'Ca Cs3 Fe O14 P4'
_chemical_formula_weight         842.54
_chemical_name_systematic
;
tricaesium calcium iron bis(diphosphate)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3001(4)
_cell_length_b                   11.2399(5)
_cell_length_c                   15.1010(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1578.54(12)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11400
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    8.569
_exptl_absorpt_correction_T_max  0.9192
_exptl_absorpt_correction_T_min  0.4812
_exptl_crystal_density_diffrn    3.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.636
_refine_ls_abs_structure_details 'Flack (1983), 1966 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0046(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0283P)^2^+0.0723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                3632
_reflns_number_total             4578
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3046.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_database_code               2017608
_cod_database_fobs_code          2017608