#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000343.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000343
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0346576
_journal_year                    2003
_chemical_formula_moiety         '(C2 H10 N2), (Mn2 P2 O10 H4)'
_chemical_formula_sum            'C2 H14 Mn2 N2 O10 P2'
_chemical_formula_weight         399.99
_chemical_name_systematic
;
Ethylenediammonium dimanganese diphosphate dihydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.114(3)
_cell_angle_beta                 87.748(3)
_cell_angle_gamma                85.626(3)
_cell_formula_units_Z            1
_cell_length_a                   4.9097(9)
_cell_length_b                   5.7619(10)
_cell_length_c                   9.8317(18)
_cell_measurement_reflns_used    2604
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      63.223
_cell_measurement_theta_min      7.244
_cell_volume                     271.30(8)
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.859
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Bruker SmartApex CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1835
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.16
_diffrn_standards_decay_%        0.29
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.9479
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1549
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0598P)²P], P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                1489
_reflns_number_total             1549
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4000343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.53827(15) 0.51550(14) 0.47769(10) 0.0130(3) Uani 1 1 d . . .
Mn2 Mn 0.03956(16) 0.00039(14) 0.52259(11) 0.0129(3) Uani 1 1 d . . .
P1 P 0.4868(3) 0.0801(3) 0.31923(18) 0.0105(4) Uani 1 1 d . . .
P2 P 0.9666(3) 0.4540(3) 0.68081(19) 0.0106(4) Uani 1 1 d . . .
O1 O 0.3365(9) 0.2805(9) 0.3819(5) 0.0173(11) Uani 1 1 d . . .
O2 O 0.3489(8) -0.1493(8) 0.3922(5) 0.0142(10) Uani 1 1 d . . .
O3 O 0.7908(8) 0.0580(9) 0.3486(6) 0.0165(11) Uani 1 1 d . . .
O4 O 0.4464(9) 0.1210(9) 0.1633(6) 0.0190(11) Uani 1 1 d . . .
O5 O 0.8407(8) 0.2743(8) 0.6086(5) 0.0150(10) Uani 1 1 d . . .
O6 O 0.8242(8) 0.6976(8) 0.6158(5) 0.0158(10) Uani 1 1 d . . .
O7 O 1.2756(8) 0.4528(9) 0.6539(6) 0.0158(11) Uani 1 1 d . . .
O8 O 0.9122(9) 0.3980(9) 0.8362(5) 0.0176(10) Uani 1 1 d . . .
O1W O 0.8709(10) 0.5825(9) 0.3144(6) 0.0188(11) Uani 1 1 d D . .
H1W H 0.920(14) 0.706(8) 0.341(9) 0.028 Uiso 1 1 d D . .
H2W H 0.993(12) 0.470(8) 0.343(9) 0.028 Uiso 1 1 d D . .
O2W O 0.3569(9) -0.0456(10) 0.6858(6) 0.0185(11) Uani 1 1 d D . .
H3W H 0.406(13) 0.090(7) 0.696(10) 0.028 Uiso 1 1 d D . .
H4W H 0.505(8) -0.137(9) 0.692(10) 0.028 Uiso 1 1 d D . .
N1 N -0.0123(10) 1.0150(11) 0.0468(7) 0.0185(13) Uani 1 1 d . . .
H1 H 0.1187 1.0369 0.1020 0.028 Uiso 1 1 calc R . .
H2 H -0.1718 1.0104 0.0932 0.028 Uiso 1 1 calc R . .
H3 H -0.0217 1.1342 -0.0269 0.028 Uiso 1 1 calc R . .
C1 C 0.0498(12) 0.7905(14) 0.0009(8) 0.0177(15) Uani 1 1 d . . .
H4 H -0.0168 0.8041 -0.0922 0.021 Uiso 1 1 calc R . .
H5 H -0.0417 0.6646 0.0624 0.021 Uiso 1 1 calc R . .
C2 C 0.3584(12) 0.7285(13) 0.0016(8) 0.0177(15) Uani 1 1 d . . .
H6 H 0.4510 0.8561 -0.0578 0.021 Uiso 1 1 calc R . .
H7 H 0.4247 0.7092 0.0952 0.021 Uiso 1 1 calc R . .
N2 N 0.4164(11) 0.5062(11) -0.0492(7) 0.0193(13) Uani 1 1 d . . .
H8 H 0.4162 0.3831 0.0223 0.029 Uiso 1 1 calc R . .
H9 H 0.5794 0.5081 -0.0922 0.029 Uiso 1 1 calc R . .
H10 H 0.2888 0.4930 -0.1085 0.029 Uiso 1 1 calc R . .
