A Two-Dimensional Iron Phosphate Templated by Ethylenediamine
Cavellec, M.; Riou, D.; Ferey, G.; Acta Crystallographica Section C 51 (1995) 2242–2244; doi:10.1107/S0108270195006731

data_2004139
_publ_section_title
;
 A Two-Dimensional Iron Phosphate Templated by Ethylenediamine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2242
_journal_page_last               2244
_journal_paper_doi               10.1107/S0108270195006731
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical
'(Fe 3+), (P O4 3-), (O H 1-),(H10 N2 C2 2+)0.5'
_chemical_formula_moiety         'C1 H6 Fe1 N1 O5 P1'
_chemical_formula_structural     '(Fe(P O4)(O H))(H10 N2 C2)0.5'
_chemical_formula_sum            'C H6 Fe N O5 P'
_chemical_formula_weight         198.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 94.58(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5164(5)
_cell_length_b                   6.1355(9)
_cell_length_c                   18.515(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     511.42(13)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'MOLVIEW (Cense, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe Siemens AED2'
_diffrn_measurement_method       \w/2\q
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3562
_diffrn_reflns_theta_max         37.47
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.111
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.583
_exptl_crystal_description       'hexagonal platelet'
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.611
_refine_ls_extinction_coef       0.0039(9)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_obs          0.0246
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0382P)^2^ + 0.0305P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0641
_refine_ls_wR_factor_obs         0.0641
_reflns_number_observed          2039
_reflns_number_total             3562
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1053.cif
_cod_data_source_block           myr250b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C1 H6 Fe1 N1 O5 P1'
_cod_database_code               2004139