#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/72/1517220.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_1517220
loop_
_publ_author_name
'Wu, Junbiao'
'Tao, Chunyao'
'Li, Yi'
'Yan, Yan'
'Li, Jiyang'
'Yu, Jihong'
_publ_section_title
;
 Methylviologen-templated layered bimetal phosphate: a multifunctional
 X-ray-induced photochromic material
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              4237
_journal_paper_doi               10.1039/C4SC01396D
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C6 H12 Mn0.5 N O14 P3 Zn3'
_chemical_formula_weight         638.66
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                107.922(2)
_cell_angle_beta                 91.314(2)
_cell_angle_gamma                92.350(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4416(9)
_cell_length_b                   9.5014(9)
_cell_length_c                   9.8153(9)
_cell_measurement_temperature    296(2)
_cell_volume                     836.50(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.160
_exptl_absorpt_coefficient_mu    4.990
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_F_000             629
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0434
_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)+(0.0595P)²+2.8937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2749
_reflns_number_total             3406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4sc01396d2.cif
_cod_data_source_block           JU99
_cod_depositor_comments          'Adding full bibliography for 1517220.cif.'
_cod_original_formula_sum        'C6 H12 Mn0.50 N O14 P3 Zn3'
_cod_database_code               1517220
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.368
_shelx_estimated_absorpt_t_max   0.406
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.5000 0.0000 0.0000 0.0148(3) Uani 1 2 d S . P
Zn1 Zn 0.45555(7) 0.24328(7) 0.33921(8) 0.02388(19) Uani 1 1 d . . .
Zn2 Zn 0.37367(7) 0.31465(7) -0.06564(7) 0.02069(18) Uani 1 1 d . . .
Zn3 Zn 0.84458(7) 0.11405(8) 0.13662(8) 0.02542(19) Uani 1 1 d . . .
P1 P 0.62768(14) 0.36132(15) 0.13871(17) 0.0182(3) Uani 1 1 d . . .
P2 P 0.19856(14) 0.16639(16) 0.11864(17) 0.0194(3) Uani 1 1 d . . .
P3 P 0.65012(15) -0.01151(15) 0.31375(16) 0.0195(3) Uani 1 1 d . . .
O1 O 0.5283(4) 0.2407(4) 0.0313(4) 0.0218(9) Uani 1 1 d . . .
O2 O 0.2712(4) 0.0291(4) 0.0216(5) 0.0222(9) Uani 1 1 d . . .
O3 O 0.5421(4) 0.0557(4) 0.2322(5) 0.0229(9) Uani 1 1 d . . .
O4 O 0.2148(4) 0.2920(5) 0.0516(5) 0.0304(10) Uani 1 1 d . . .
O5 O 0.6359(5) 0.4965(5) 0.0909(5) 0.0371(12) Uani 1 1 d . . .
O6 O 0.6304(5) -0.1803(4) 0.2598(5) 0.0279(9) Uani 1 1 d . . .
O7 O 0.6178(5) 0.0405(5) 0.4738(5) 0.0318(10) Uani 1 1 d . . .
O8 O 0.4461(5) 0.3226(5) 0.5499(5) 0.0315(10) Uani 1 1 d . . .
O9 O 0.2655(4) 0.2130(5) 0.2691(5) 0.0331(10) Uani 1 1 d . . .
O10 O 0.5645(5) 0.3979(4) 0.2886(5) 0.0289(10) Uani 1 1 d . . .
O11 O 0.7746(4) 0.3026(4) 0.1425(5) 0.0277(10) Uani 1 1 d . . .
O12 O 0.0425(4) 0.1268(5) 0.1237(6) 0.0387(12) Uani 1 1 d . . .
O13 O 0.8003(4) 0.0413(5) 0.2966(5) 0.0287(10) Uani 1 1 d . . .
N1 N 0.1092(8) 0.7475(8) 0.3137(9) 0.068(2) Uani 1 1 d . U .
C1 C -0.0698(10) 0.6612(10) 0.4434(10) 0.072(3) Uani 1 1 d . U .
C2 C 0.1575(9) 0.5523(10) 0.4146(10) 0.068(3) Uani 1 1 d . U .
C4 C 0.2074(9) 0.6537(9) 0.3420(9) 0.054(2) Uani 1 1 d . U .
C5 C -0.0133(12) 0.7648(11) 0.3748(11) 0.082(3) Uani 1 1 d . U .
C6 C 0.1678(12) 0.8556(12) 0.2442(12) 0.084(4) Uani 1 1 d . U .
C3 C 0.0273(10) 0.5562(10) 0.4634(9) 0.079(3) Uani 1 1 d . U .
O1W O 0.0045(18) 0.4604(19) 0.107(2) 0.089(4) Uiso 0.493(12) 1 d . . P
O2W O -0.023(3) 0.379(3) -0.154(3) 0.089(4) Uiso 0.293(12) 1 d . . P
O3W O -0.018(4) 0.372(4) -0.022(5) 0.089(4) Uiso 0.214(13) 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O2 Mn1 O2 180.0(2) . 2_655
O2 Mn1 O3 86.40(15) . 2_655
O2 Mn1 O3 93.60(15) 2_655 2_655
O2 Mn1 O3 93.61(15) . .
O2 Mn1 O3 86.40(15) 2_655 .
O3 Mn1 O3 180.0 2_655 .
O2 Mn1 O1 88.15(14) . .
O2 Mn1 O1 91.85(14) 2_655 .
O3 Mn1 O1 93.58(15) 2_655 .
O3 Mn1 O1 86.42(15) . .
O2 Mn1 O1 91.85(14) . 2_655
O2 Mn1 O1 88.15(14) 2_655 2_655
O3 Mn1 O1 86.42(15) 2_655 2_655
O3 Mn1 O1 93.57(15) . 2_655
O1 Mn1 O1 180.0 . 2_655
O9 Zn1 O10 114.8(2) . .
O9 Zn1 O8 105.56(19) . .
O10 Zn1 O8 103.62(18) . .
O9 Zn1 O3 103.15(18) . .
O10 Zn1 O3 104.82(17) . .
O8 Zn1 O3 125.49(18) . .
O5 Zn2 O6 103.66(19) 2_665 2_655
O5 Zn2 O4 107.05(19) 2_665 .
O6 Zn2 O4 116.3(2) 2_655 .
O5 Zn2 O1 127.81(19) 2_665 .
O6 Zn2 O1 103.03(17) 2_655 .
O4 Zn2 O1 99.89(18) . .
O12 Zn3 O11 107.70(19) 1_655 .
O12 Zn3 O13 108.53(19) 1_655 .
O11 Zn3 O13 116.88(19) . .
O12 Zn3 O2 119.4(2) 1_655 2_655
O11 Zn3 O2 103.65(17) . 2_655
O13 Zn3 O2 101.09(18) . 2_655
O5 P1 O11 110.0(3) . .
O5 P1 O10 110.3(3) . .
O11 P1 O10 109.9(3) . .
O5 P1 O1 108.9(3) . .
O11 P1 O1 109.5(2) . .
O10 P1 O1 108.3(2) . .
O12 P2 O9 109.7(3) . .
O12 P2 O4 108.9(3) . .
O9 P2 O4 110.8(3) . .
O12 P2 O2 108.8(3) . .
O9 P2 O2 110.2(2) . .
O4 P2 O2 108.3(2) . .
O13 P3 O6 112.0(3) . .
O13 P3 O7 108.5(3) . .
O6 P3 O7 108.0(2) . .
O13 P3 O3 110.6(2) . .
O6 P3 O3 109.1(2) . .
O7 P3 O3 108.5(2) . .
P1 O1 Zn2 116.1(2) . .
P1 O1 Mn1 130.3(2) . .
Zn2 O1 Mn1 112.27(18) . .
P2 O2 Zn3 118.2(2) . 2_655
P2 O2 Mn1 126.9(2) . .
Zn3 O2 Mn1 112.88(18) 2_655 .
P3 O3 Zn1 118.4(2) . .
P3 O3 Mn1 128.7(2) . .
Zn1 O3 Mn1 111.66(17) . .
P2 O4 Zn2 123.6(2) . .
P1 O5 Zn2 168.1(3) . 2_665
P3 O6 Zn2 129.8(3) . 2_655
P2 O9 Zn1 132.7(3) . .
P1 O10 Zn1 119.1(2) . .
P1 O11 Zn3 134.4(2) . .
P2 O12 Zn3 169.7(3) . 1_455
P3 O13 Zn3 120.2(2) . .
C5 N1 C4 121.7(8) . .
C5 N1 C6 121.4(8) . .
C4 N1 C6 114.9(8) . .
C5 N1 O2W 89.4(11) . 2_565
C4 N1 O2W 98.9(11) . 2_565
C6 N1 O2W 96.5(11) . 2_565
C3 C1 C5 115.5(8) . .
C3 C2 C4 121.6(8) . .
N1 C4 C2 116.9(8) . .
N1 C5 C1 121.5(8) . .
C2 C3 C1 120.9(9) . .
C2 C3 C3 121.3(11) . 2_566
C1 C3 C3 117.7(11) . 2_566
O3W O1W O2W 128(2) . 2_565
O3W O2W O1W 93(3) . 2_565
O3W O2W N1 129(3) . 2_565
O1W O2W N1 131(2) 2_565 2_565
O1W O3W O2W 139(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.196(4) .
Mn1 O2 2.196(4) 2_655
Mn1 O3 2.198(4) 2_655
Mn1 O3 2.198(4) .
Mn1 O1 2.216(4) .
Mn1 O1 2.216(4) 2_655
Zn1 O9 1.886(4) .
Zn1 O10 1.952(4) .
Zn1 O8 1.977(4) .
Zn1 O3 1.988(4) .
Zn2 O5 1.891(4) 2_665
Zn2 O6 1.939(4) 2_655
Zn2 O4 1.956(4) .
Zn2 O1 1.991(4) .
Zn3 O12 1.877(4) 1_655
Zn3 O11 1.919(4) .
Zn3 O13 1.948(4) .
Zn3 O2 1.989(4) 2_655
P1 O5 1.496(4) .
P1 O11 1.520(4) .
P1 O10 1.544(5) .
P1 O1 1.558(4) .
P2 O12 1.512(4) .
P2 O9 1.519(5) .
P2 O4 1.534(4) .
P2 O2 1.555(4) .
P3 O13 1.515(4) .
P3 O6 1.528(4) .
P3 O7 1.536(5) .
P3 O3 1.556(4) .
O2 Zn3 1.989(4) 2_655
O5 Zn2 1.891(4) 2_665
O6 Zn2 1.939(4) 2_655
O12 Zn3 1.877(4) 1_455
N1 C5 1.308(12) .
N1 C4 1.393(10) .
N1 C6 1.492(11) .
N1 O2W 1.81(3) 2_565
C1 C3 1.437(12) .
C1 C5 1.445(13) .
C2 C3 1.327(13) .
C2 C4 1.434(12) .
C3 C3 1.538(19) 2_566
O1W O3W 1.30(4) .
O1W O2W 1.45(3) 2_565
O2W O3W 1.31(5) .
O2W O1W 1.45(3) 2_565
O2W N1 1.81(3) 2_565
