Ambient-temperature syntheses of layered iron(III) phosphates in silica gels
Cowley, Andrew R.; Chippindale, Ann M.; Journal of the Chemical Society, Dalton Transactions  (2000) 3425–; doi:10.1039/b003618h

data_7009791
_publ_section_title
;
 Ambient-temperature syntheses of layered iron(III) phosphates in
 silica gels
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3425
_journal_paper_doi               10.1039/b003618h
_journal_year                    2000
_chemical_formula_moiety         ' C5 H12 Fe1 N1 O10 P2 '
_chemical_formula_sum            'C5 H12 Fe N O10 P2'
_chemical_formula_weight         363.94
_chemical_melting_point          ?
_chemical_name_systematic
;
pyridinium iron(III) hydrogen phosphate hydrate
;
_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
_audit_creation_date             99-02-25
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                105.538(7)
_cell_angle_beta                 105.474(6)
_cell_angle_gamma                90.273(6)
_cell_formula_units_Z            2.00
_cell_length_a                   7.1166(4)
_cell_length_b                   7.3711(7)
_cell_length_c                   12.181(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      31
_cell_measurement_theta_min      19
_cell_volume                     591.31(9)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 ATOMS for Windows
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2553
_diffrn_reflns_theta_max         71.91
_diffrn_reflns_theta_min         3.92
_diffrn_standards_decay_%        0.99
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.43
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '\y scan,(North et al, 1968)'
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    2.04
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
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_exptl_crystal_size_mid          0.10
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_refine_ls_extinction_coef       18.3(31)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0655
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1864
_refine_ls_R_factor_obs          0.0595
_refine_ls_shift/su_max          0.026019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 4.23 1.45 3.34
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0715
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              8
_reflns_limit_k_min              -9
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_observed          1864
_reflns_number_total             2244
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b003618h.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' 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:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        591.31
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C5 H12 Fe1 N1 O10 P2 '
_cod_database_code               7009791