Synthesis, structure and magnetic characterisation of a new layered ammonium manganese(ii) diphosphate hydrate, (NH4)2[Mn3(P2O7)2(H2O)2]Electronic supplementary information (ESI) available: powder XRD data, atomic coordinates and thermal parameters, IR data, bond valence calculations, TGA. See http://www.rsc.org/suppdata/jm/b3/b304003h/
Chippindale, Ann M.; Gaslain, Fabrice O. M.; Bond, Andrew D.; Powell, Anthony V.; Journal of Materials Chemistry 13 (2003) 1950–; doi:10.1039/b304003h

data_7204658
_publ_section_title
;
 Synthesis, structure and magnetic characterisation of a new layered
 ammonium manganese(ii) diphosphate hydrate,
 (NH4)2[Mn3(P2O7)2(H2O)2]Electronic supplementary information (ESI)
 available: powder XRD data, atomic coordinates and thermal parameters,
 IR data, bond valence calculations, TGA. See
 http://www.rsc.org/suppdata/jm/b3/b304003h/
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1950
_journal_paper_doi               10.1039/b304003h
_journal_volume                  13
_journal_year                    2003
_chemical_compound_source
;
synthesis described in paper
;
_chemical_formula_moiety         ' H4 Mn3 O16 P4, 2(H4N) '
_chemical_formula_sum            'H12 Mn3 N2 O16 P4'
_chemical_formula_weight         584.82
_chemical_melting_point          ?
_chemical_name_systematic
;
ammonium manganese(II) pyrophosphate hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             03-01-25
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 99.908(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2.00
_cell_length_a                   9.4610(8)
_cell_length_b                   8.3565(7)
_cell_length_c                   9.477(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      43
_cell_measurement_theta_min      7
_cell_volume                     738.08(12)
_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 v4.0 and CAMERON
;
_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 0.99
_diffrn_measurement_device       '  Enraf-Nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1702
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.79
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    25.62
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    2.63
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             578.0
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.50
_refine_diff_density_min         -1.35
_refine_ls_abs_structure_details ' from Flack enantiopole 0.000'
_refine_ls_extinction_coef       23.2(19)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.1285
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1262
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.011046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers and Watkin, 1979,
1.33 0.127 0.858
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0411
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                1262
_reflns_number_total             1492
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b304003h.txt
_cod_data_source_block           adb6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value ' refxyz' changed to
'refxyz' 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'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        738.07
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_original_formula_sum        ' H12 Mn3 N2 O16 P4'
_cod_database_code               7204658