Fe~2~P~2~O~7~(H~2~O)~2~
Giesber, Henry G. III; Korzenski, Michael B.; Pennington, William T.; Kolis, Joseph W.; Acta Crystallographica Section C 56 (2000) 399–400; doi:10.1107/S0108270199014407

data_2010793
_publ_section_title
;
 Fe~2~P~2~O~7~(H~2~O)~2~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              399
_journal_page_last               400
_journal_paper_doi               10.1107/S0108270199014407
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'Fe2 P2 O7 (H2 O)2 '
_chemical_formula_sum            'Fe2 H4 O9 P2'
_chemical_formula_weight         321.7
_chemical_name_systematic        'Iron(II) Diphosphate Dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'International Tables (Cromer & Waber, 1974)'
_cell_angle_alpha                90
_cell_angle_beta                 95.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.400(2)
_cell_length_b                   14.181(3)
_cell_length_c                   7.4160(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      25.09
_cell_volume                     670.0(3)
_computing_cell_refinement       'P3 Software'
_computing_data_collection       'P3 Software (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus)
_diffrn_ambient_temperature      297
_diffrn_measurement_device       'Nicolet R 3m/V'
_diffrn_measurement_method       '\w/2-\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0164
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1754
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.832
_exptl_absorpt_correction_T_max  .4156
_exptl_absorpt_correction_T_min  .1854
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.188
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'truncated diamonds'
_exptl_crystal_F_000             632.00
_exptl_crystal_size_max          .480
_exptl_crystal_size_mid          .240
_exptl_crystal_size_min          .168
_refine_diff_density_max         .548
_refine_diff_density_min         -.582
_refine_ls_extinction_coef       .0000004861(3)
_refine_ls_extinction_method     '(Larson, 1970)'
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0204
_refine_ls_R_factor_gt           .0190
_refine_ls_shift/esd_mean        .003
_refine_ls_shift/su_max          .042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0005F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0309
_refine_ls_wR_factor_ref         .0303
_reflns_number_gt                1454
_reflns_number_total             1547
_reflns_threshold_expression     (F)>4\s(F)
_cod_data_source_file            br1253.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 17 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0005F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        670.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010793