Synthesis and characterisation of a layered organically-templated manganese phosphate, [Mn2(HPO4)3]·(NH3(CH2)2NH3)3/2·H2PO4, and its reaction with water
Ann M. Chippindale; Fabrice O. M. Gaslain; Andrew R. Cowley; Anthony V. Powell; J. Mater. Chem. 11 (2001) 3172–3179; doi:10.1039/b104491p

data_7204166
_publ_section_title
;
 Synthesis and characterisation of a layered organically-templated
 manganese phosphate,
 [Mn2(HPO4)3]&#x00B7;(NH3(CH2)2NH3)3/2&#x00B7;H2PO4, and its reaction
 with water
;
_journal_issue                   12
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              3172
_journal_page_last               3179
_journal_paper_doi               10.1039/b104491p
_journal_volume                  11
_journal_year                    2001
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C3 H20 Mn2 P4 O16 N3 '
_chemical_formula_sum            'C3 H20 Mn2 N3 O16 P4'
_chemical_formula_weight         587.95
_chemical_melting_point          ?
_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             01-03-28
_audit_creation_method           CRYSTALS
_cell_angle_alpha                87.687(3)
_cell_angle_beta                 84.096(4)
_cell_angle_gamma                89.066(4)
_cell_formula_units_Z            2.00
_cell_length_a                   6.6510(3)
_cell_length_b                   9.3430(6)
_cell_length_c                   14.512(1)
_cell_measurement_reflns_used    8652
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      0
_cell_volume                     896.20(9)
_computing_cell_refinement
;
DIP2000 software DENZO (Otwinowski & Minor, 1996)
;
_computing_data_collection       'DIP2000 software Xpress (MAC Science, 1989)'
_computing_data_reduction
;
DIP2000 software DENZO (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
ATOMS for Windows v4.0
;
_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      150
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  '  Enraf-nonius DIP2000 '
_diffrn_measurement_method       \wA
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8652
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    1.79
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    2.18
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             596.11
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.0398
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         2939
_refine_ls_R_factor_obs          0.0409
_refine_ls_shift/esd_max         0.006480
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0462
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_observed          2939
_reflns_number_total             3488
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b104491p.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 

The following automatic conversions were performed:

data name '_diffrn_measurement_device-type' was replaced with
'_diffrn_measurement_device_type' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        896.20
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C3 H20 Mn2 P4 O16 N3 '
_cod_database_code               7204166