X-ray Single-Crystal Structure and Magnetic Properties of Fe[CH3PO3)].H2O: A Layered Weak Ferromagnet
Carlo Bellitto; Fulvio Federici; Marcello Colapietro; Gustavo Portalone; Daniela Caschera; Inorganic Chemistry 41 (2002) 709–714; doi:10.1021/ic0107126

data_4317545
_publ_contact_author_address
; CNR-Istituto di Chimica dei Materiali,
   Via Salaria Km 29.5, C.P. 10,
   I-00016 Monterotondo Stazione (Roma),
   Italy
;
_publ_contact_author_email       carlo@mlib.cnr.it
_publ_contact_author_name        'Dr Carlo Bellitto'
_publ_contact_author_phone       00390690672319
_publ_section_title
;
 X-ray Single-Crystal Structure and Magnetic Properties of
 Fe[CH3PO3)].H2O: A Layered Weak Ferromagnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              709
_journal_page_last               714
_journal_paper_doi               10.1021/ic0107126
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C H5 Fe O4 P'
_chemical_formula_weight         167.87
_space_group_IT_number           33
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           PARSTCIF
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 90.00(0)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4.00
_cell_length_a                   17.538(2)
_cell_length_b                   4.8140(9)
_cell_length_c                   5.719(1)
_cell_measurement_radiation      MoK\a
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      5
_cell_measurement_wavelength     0.71069
_cell_volume                     482.84(14)
_diffrn_ambient_temperature      ?
_diffrn_measurement_device_type  'Huber XCS'
_diffrn_measurement_method       '( scan'
_diffrn_radiation_detector       'scintillator counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            603
_diffrn_reflns_reduction_process ' ......'
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        <3%
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.3507
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.3092
_exptl_crystal_density_meas      2.06
_exptl_crystal_density_method    flo
_exptl_crystal_description       ' ......'
_exptl_crystal_F_000             336.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_ls_abs_structure_details ' ......'
_refine_ls_goodness_of_fit_all   0.985
_refine_ls_hydrogen_treatment    no
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         603
_refine_ls_R_factor_all          0.0363
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     'w = 1/(a+b(Fo(+c(Fo(2)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0516
_reflns_number_total             2156
_cod_data_source_file            ic0107126.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-19

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-02-15

The following automatic conversions were performed:

'_cell_measurement_temperature' value '298K' was changed to '298' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value 'yes' was changed to
'?' - the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(a+b(Fo(+c(Fo(2)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/(a+b(Fo(+c(Fo(2)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        482.8(2)
_cod_original_sg_symbol_H-M      ' P n a 21 '
_cod_original_formula_sum        'Fe1 P1 C1 H5 O4 '
_cod_database_code               4317545