#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/06/7010603.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_7010603
loop_
_publ_author_name
'Lethbridge, Zoe A. D.'
'Tiwary, Satish K.'
'Harrison, Andrew'
'Lightfoot, Philip'
_publ_section_title
;
 Synthesis, structural relationships and magnetic properties of new
 amine-templated manganese(II) phosphate oxalate framework materials
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1904
_journal_paper_doi               10.1039/b101005k
_journal_year                    2001
_chemical_formula_sum            'C4 H11 Mn N O7 P'
_chemical_formula_weight         271.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Fri Jul  1 16:06:10 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.384(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9778(3)
_cell_length_b                   16.6747(8)
_cell_length_c                   8.4660(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     843.86(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.90
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3727
_diffrn_reflns_theta_max         23.29
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_description       unknown
_exptl_crystal_F_000             552.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.408
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         883
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0299
_refine_ls_shift/esd_max         0.8110
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0333
_reflns_number_observed          883
_reflns_number_total             1272
_reflns_observed_criterion       3.00
_cod_data_source_file            b101005k.txt
_cod_data_source_block           '[Mn2(HPO4)2(C2O4)(H2O)2](H3NC6H10NH3)_(1)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 25 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        843.85(6)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C4 H11 N Mn O7 P '
_cod_database_code               7010603
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Mn(1) 0.5153(1) 0.17646(4) 0.50446(10) 0.0171(2) Uani ? ?
P(1) 1.0071(2) 0.24515(8) 0.3775(2) 0.0160(3) Uani ? ?
O(1) 0.5287(7) 0.1610(3) 0.2400(5) 0.029(1) Uani ? ?
O(2) 0.8234(6) 0.2440(2) 0.5008(4) 0.0216(10) Uani ? ?
O(3) 0.7237(6) 0.0649(2) 0.5382(4) 0.024(1) Uani ? ?
O(4) 0.7193(6) -0.0691(2) 0.5150(4) 0.023(1) Uani ? ?
O(5) 1.0048(6) 0.1605(2) 0.2874(5) 0.024(1) Uani ? ?
O(6) 1.2373(5) 0.2557(2) 0.4507(4) 0.0208(10) Uani ? ?
O(7) 0.9585(6) 0.3068(2) 0.2502(4) 0.0209(10) Uani ? ?
N(1) 1.0100(8) 0.1310(3) -0.2194(5) 0.022(1) Uani ? ?
C(1) 1.0223(8) 0.0769(3) -0.0788(6) 0.018(1) Uani ? ?
C(2) 0.8028(9) -0.0124(3) 0.1009(6) 0.024(2) Uani ? ?
C(3) 0.7947(9) 0.0414(4) -0.0456(7) 0.026(2) Uani ? ?
C(4) 0.6288(8) -0.0010(4) 0.5160(5) 0.019(1) Uani ? ?
H(1) 0.44(1) 0.187(3) 0.175(7) 0.04(1) Uani ? ?
H(2) 0.65(1) 0.167(4) 0.203(7) 0.04(1) Uani ? ?
H(3) 1.04(1) 0.127(4) 0.333(7) 0.03(2) Uani ? ?
H(4) 1.149(8) 0.152(3) -0.242(5) 0.01(1) Uani ? ?
H(5) 0.95(1) 0.100(4) -0.301(7) 0.05(2) Uani ? ?
H(6) 0.89(1) 0.180(4) -0.194(7) 0.05(1) Uani ? ?
H(7) 1.076(7) 0.111(3) 0.015(5) 0.01(1) Uani ? ?
H(8) 0.744(9) 0.013(3) -0.133(7) 0.03(1) Uani ? ?
H(9) 0.689(8) 0.084(3) -0.035(5) 0.01(1) Uani ? ?
H(10) 0.848(9) 0.019(3) 0.193(6) 0.02(1) Uani ? ?
H(11) 0.663(9) -0.035(3) 0.128(6) 0.03(1) Uani ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn 0 4 0.337 0.728 'International Tables'
P 0 4 0.102 0.094 'International Tables'
O 0 28 0.011 0.006 'International Tables'
C 0 16 0.003 0.002 'International Tables'
N 0 4 0.006 0.003 'International Tables'
H 0 44 0.000 0.000 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Mn(1) O(2) 90.5(1) ? ? ? yes
O(1) Mn(1) O(3) 90.5(1) ? ? ? yes
O(1) Mn(1) O(4) 82.2(1) ? ? ? yes
O(1) Mn(1) O(6) 83.9(1) ? ? ? yes
O(1) Mn(1) O(7) 172.8(1) ? ? ? yes
O(2) Mn(1) O(3) 87.8(1) ? ? ? yes
O(2) Mn(1) O(4) 158.9(1) ? ? ? yes
O(2) Mn(1) O(6) 109.4(1) ? ? ? yes
O(2) Mn(1) O(7) 95.0(1) ? ? ? yes
O(3) Mn(1) O(4) 72.6(1) ? ? ? yes
O(3) Mn(1) O(6) 161.9(1) ? ? ? yes
O(3) Mn(1) O(7) 94.3(1) ? ? ? yes
O(4) Mn(1) O(6) 89.6(1) ? ? ? yes
O(4) Mn(1) O(7) 94.1(1) ? ? ? yes
O(6) Mn(1) O(7) 89.9(1) ? ? ? yes
O(2) P(1) O(5) 108.2(2) ? ? ? yes
O(2) P(1) O(6) 112.3(2) ? ? ? yes
O(2) P(1) O(7) 111.2(2) ? ? ? yes
O(5) P(1) O(6) 107.5(2) ? ? ? yes
O(5) P(1) O(7) 104.9(2) ? ? ? yes
O(6) P(1) O(7) 112.4(2) ? ? ? yes
Mn(1) O(2) P(1) 129.5(2) ? ? ? yes
Mn(1) O(3) C(4) 117.1(3) ? ? ? yes
Mn(1) O(4) C(4) 116.4(3) ? ? ? yes
Mn(1) O(6) P(1) 135.1(2) ? ? ? yes
Mn(1) O(7) P(1) 138.8(2) ? ? ? yes
N(1) C(1) C(2) 111.2(4) ? ? ? yes
N(1) C(1) C(3) 110.2(4) ? ? ? yes
C(2) C(1) C(3) 111.7(4) ? ? ? yes
C(1) C(2) C(3) 109.6(4) ? ? ? yes
C(1) C(3) C(2) 110.9(4) ? ? ? yes
O(3) C(4) O(4) 126.9(4) ? ? ? yes
O(3) C(4) C(4) 117.0(6) ? ? ? yes
O(4) C(4) C(4) 116.2(6) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn(1) O(1) 2.256(4) ? ? yes
Mn(1) O(2) 2.159(3) ? ? yes
Mn(1) O(3) 2.256(4) ? ? yes
Mn(1) O(4) 2.279(4) ? ? yes
Mn(1) O(6) 2.169(3) ? ? yes
Mn(1) O(7) 2.128(3) ? ? yes
P(1) O(2) 1.520(4) ? ? yes
P(1) O(5) 1.605(4) ? ? yes
P(1) O(6) 1.516(3) ? ? yes
P(1) O(7) 1.516(4) ? ? yes
O(3) C(4) 1.250(7) ? ? yes
O(4) C(4) 1.258(7) ? ? yes
N(1) C(1) 1.495(7) ? ? yes
C(1) C(2) 1.512(7) ? ? yes
C(1) C(3) 1.511(7) ? ? yes
C(2) C(3) 1.532(8) ? ? yes
C(4) C(4) 1.562(9) ? ? yes
