#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179913 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/08/7020825.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_7020825
loop_
_publ_author_name
'Dey, Rajdip'
'Bhattacharya, Biswajit'
'Colacio, Enrique'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Fabrication of metal-organic hybrid architectures using bridging diphenyl
 phosphate: Syntheses, characterization, magnetic properties and the
 effect of weak interactions on their crystal packing.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2094
_journal_page_last               2106
_journal_paper_doi               10.1039/c2dt32057f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C36 H32 Mn N2 O8 P2'
_chemical_formula_weight         737.52
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                60.9880(10)
_cell_angle_beta                 87.7220(10)
_cell_angle_gamma                79.3440(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5538(2)
_cell_length_b                   13.6180(3)
_cell_length_c                   13.8223(3)
_cell_measurement_reflns_used    29056
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     1704.44(6)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29056
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.8271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0595P)²+0.8744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                6871
_reflns_number_total             7827
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt32057f.txt
_cod_data_source_block           complex4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020825
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6201(2) 1.22136(19) 0.32789(18) 0.0474(5) Uani 1 1 d .
H1 H 0.5452 1.2001 0.3634 0.057 Uiso 1 1 calc R
C2 C 0.6086(2) 1.3225(2) 0.2301(2) 0.0553(6) Uani 1 1 d .
H2 H 0.5276 1.3684 0.2020 0.066 Uiso 1 1 calc R
C3 C 0.7170(2) 1.35628(19) 0.17358(19) 0.0518(6) Uani 1 1 d .
C4 C 0.8341(2) 1.28304(19) 0.22106(19) 0.0513(6) Uani 1 1 d .
H4 H 0.9100 1.3010 0.1858 0.062 Uiso 1 1 calc R
C5 C 0.8380(2) 1.18349(17) 0.32053(17) 0.0402(4) Uani 1 1 d .
H5 H 0.9177 1.1363 0.3512 0.048 Uiso 1 1 calc R
C6 C 0.7053(3) 0.4679(3) 1.0657(3) 0.0818(11) Uani 1 1 d .
H6A H 0.6492 0.4651 1.0135 0.098 Uiso 1 1 calc R
H6B H 0.6633 0.5293 1.0793 0.098 Uiso 1 1 calc R
C7 C 0.8267(3) 0.4967(2) 1.0132(2) 0.0660(8) Uani 1 1 d .
H7A H 0.8689 0.4364 0.9981 0.079 Uiso 1 1 calc R
H7B H 0.8835 0.5001 1.0646 0.079 Uiso 1 1 calc R
C8 C 0.8075(2) 0.60944(19) 0.90639(18) 0.0496(5) Uani 1 1 d .
C9 C 0.7786(3) 0.61644(19) 0.8069(2) 0.0551(6) Uani 1 1 d .
H9 H 0.7698 0.5510 0.8044 0.066 Uiso 1 1 calc R
C10 C 0.7627(2) 0.72078(18) 0.71050(19) 0.0477(5) Uani 1 1 d .
H10 H 0.7425 0.7235 0.6443 0.057 Uiso 1 1 calc R
C11 C 0.8027(2) 0.81080(19) 0.80384(18) 0.0486(5) Uani 1 1 d .
H11 H 0.8117 0.8774 0.8040 0.058 Uiso 1 1 calc R
C12 C 0.8189(3) 0.7095(2) 0.90396(19) 0.0582(6) Uani 1 1 d .
H12 H 0.8374 0.7094 0.9693 0.070 Uiso 1 1 calc R
C13 C 0.96431(19) 1.33568(16) 0.46096(17) 0.0361(4) Uani 1 1 d .
C14 C 0.8898(2) 1.42507(19) 0.3717(2) 0.0507(5) Uani 1 1 d .
H14 H 0.8090 1.4185 0.3536 0.061 Uiso 1 1 calc R
C15 C 0.9366(3) 1.5256(2) 0.3088(2) 0.0608(6) Uani 1 1 d .
H15 H 0.8873 1.5863 0.2479 0.073 Uiso 1 1 calc R
C16 C 1.0555(3) 1.5355(2) 0.3365(2) 0.0607(7) Uani 1 1 d .
H16 H 1.0861 1.6031 0.2949 0.073 Uiso 1 1 calc R
C17 C 1.1288(3) 1.4453(2) 0.4256(2) 0.0591(6) Uani 1 1 d .
H17 H 1.2095 1.4519 0.4438 0.071 Uiso 1 1 calc R
C18 C 1.0837(2) 1.34436(19) 0.4889(2) 0.0478(5) Uani 1 1 d .
H18 H 1.1336 1.2834 0.5493 0.057 Uiso 1 1 calc R
C19 C 1.0069(2) 1.11787(18) 0.76824(17) 0.0411(4) Uani 1 1 d .
C20 C 1.0938(3) 1.1293(2) 0.8323(2) 0.0599(6) Uani 1 1 d .
H20 H 1.1814 1.1215 0.8198 0.072 Uiso 1 1 calc R
C21 C 1.0484(4) 1.1528(3) 0.9158(3) 0.0811(10) Uani 1 1 d .
H21 H 1.1063 1.1604 0.9597 0.097 Uiso 1 1 calc R
C22 C 0.9199(4) 1.1649(3) 0.9348(3) 0.0838(10) Uani 1 1 d .
H22 H 0.8907 1.1802 0.9914 0.101 Uiso 1 1 calc R
C23 C 0.8346(3) 1.1545(3) 0.8698(3) 0.0743(8) Uani 1 1 d .
H23 H 0.7469 1.1642 0.8817 0.089 Uiso 1 1 calc R
C24 C 0.8770(3) 1.1295(2) 0.7864(2) 0.0563(6) Uani 1 1 d .
H24 H 0.8188 1.1208 0.7436 0.068 Uiso 1 1 calc R
C25 C 0.5316(2) 0.71391(18) 0.4053(2) 0.0438(5) Uani 1 1 d .
C26 C 0.4061(2) 0.7001(2) 0.4250(2) 0.0540(6) Uani 1 1 d .
H26 H 0.3555 0.7334 0.4619 0.065 Uiso 1 1 calc R
C27 C 0.3563(3) 0.6357(2) 0.3891(3) 0.0633(7) Uani 1 1 d .
H27 H 0.2713 0.6255 0.4021 0.076 Uiso 1 1 calc R
C28 C 0.4306(3) 0.5868(2) 0.3345(3) 0.0622(7) Uani 1 1 d .
H28 H 0.3963 0.5431 0.3112 0.075 Uiso 1 1 calc R
C29 C 0.5556(3) 0.6022(2) 0.3144(2) 0.0581(6) Uani 1 1 d .
H29 H 0.6058 0.5693 0.2770 0.070 Uiso 1 1 calc R
C30 C 0.6075(2) 0.6666(2) 0.3496(2) 0.0522(6) Uani 1 1 d .
H30 H 0.6921 0.6777 0.3357 0.063 Uiso 1 1 calc R
C31 C 0.5467(3) 1.0303(3) 0.1880(2) 0.0578(6) Uani 1 1 d .
C32 C 0.4480(3) 1.0002(3) 0.1520(2) 0.0721(8) Uani 1 1 d .
H32 H 0.4187 0.9335 0.2001 0.086 Uiso 1 1 calc R
C33 C 0.3926(4) 1.0664(4) 0.0473(3) 0.1007(13) Uani 1 1 d .
H33 H 0.3281 1.0441 0.0228 0.121 Uiso 1 1 calc R
C34 C 0.4335(6) 1.1653(4) -0.0205(4) 0.1183(18) Uani 1 1 d .
H34 H 0.3948 1.2107 -0.0916 0.142 Uiso 1 1 calc R
C35 C 0.5278(6) 1.2011(4) 0.0107(4) 0.1168(18) Uani 1 1 d .
H35 H 0.5517 1.2707 -0.0371 0.140 Uiso 1 1 calc R
C36 C 0.5907(5) 1.1281(4) 0.1205(3) 0.1016(14) Uani 1 1 d .
H36 H 0.6588 1.1475 0.1439 0.122 Uiso 1 1 calc R
N1 N 0.73268(15) 1.15184(13) 0.37466(13) 0.0348(3) Uani 1 1 d .
N2 N 0.77507(15) 0.81723(13) 0.70812(13) 0.0342(3) Uani 1 1 d .
P1 P 0.98491(4) 1.11026(4) 0.58053(4) 0.02745(11) Uani 1 1 d .
P2 P 0.54831(4) 0.90454(4) 0.40681(4) 0.03061(11) Uani 1 1 d .
Mn1 Mn 0.75161(2) 0.98491(2) 0.54290(2) 0.02366(8) Uani 1 1 d .
O1 O 0.88232(12) 1.04086(11) 0.61439(11) 0.0334(3) Uani 1 1 d .
O2 O 1.08644(12) 1.09495(12) 0.51031(12) 0.0357(3) Uani 1 1 d .
O3 O 0.90863(12) 1.24028(11) 0.52264(12) 0.0376(3) Uani 1 1 d .
O4 O 1.06005(13) 1.09345(13) 0.68756(12) 0.0397(3) Uani 1 1 d .
O5 O 0.62463(13) 0.91956(13) 0.48356(13) 0.0411(3) Uani 1 1 d .
O6 O 0.40618(12) 0.94053(11) 0.39463(11) 0.0324(3) Uani 1 1 d .
O7 O 0.58748(15) 0.76911(15) 0.44998(17) 0.0592(5) Uani 1 1 d .
O8 O 0.60899(17) 0.9551(2) 0.29020(15) 0.0858(8) Uani 1 1 d .
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'
N N 0.0061 0.0033 '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'
Mn Mn 0.3368 0.7283 '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'
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
N1 C1 C2 123.59(19) . .
C1 C2 C3 120.1(2) . .
C2 C3 C4 116.40(19) . .
C2 C3 C6 120.5(2) . 1_564
C4 C3 C6 123.1(2) . 1_564
C5 C4 C3 120.06(19) . .
N1 C5 C4 123.04(19) . .
C7 C6 C3 116.1(2) . 1_546
C6 C7 C8 113.1(2) . .
C9 C8 C12 116.8(2) . .
C9 C8 C7 121.5(2) . .
C12 C8 C7 121.7(2) . .
C8 C9 C10 120.0(2) . .
N2 C10 C9 123.1(2) . .
N2 C11 C12 123.2(2) . .
C8 C12 C11 119.9(2) . .
C18 C13 C14 121.0(2) . .
C18 C13 O3 123.07(19) . .
C14 C13 O3 115.82(18) . .
C13 C14 C15 119.2(2) . .
C16 C15 C14 120.3(2) . .
C17 C16 C15 119.8(2) . .
C16 C17 C18 120.6(2) . .
C13 C18 C17 119.1(2) . .
C24 C19 C20 120.8(2) . .
C24 C19 O4 123.85(19) . .
C20 C19 O4 115.3(2) . .
C19 C20 C21 118.9(3) . .
C22 C21 C20 121.1(3) . .
C21 C22 C23 119.4(3) . .
C22 C23 C24 121.0(3) . .
C19 C24 C23 118.7(3) . .
C26 C25 C30 121.5(2) . .
C26 C25 O7 119.6(2) . .
C30 C25 O7 118.7(2) . .
C25 C26 C27 118.7(2) . .
C28 C27 C26 120.7(2) . .
C27 C28 C29 120.0(2) . .
C28 C29 C30 120.3(2) . .
C25 C30 C29 118.8(2) . .
C36 C31 O8 119.6(3) . .
C36 C31 C32 120.9(3) . .
O8 C31 C32 119.2(3) . .
C33 C32 C31 121.2(4) . .
C34 C33 C32 118.7(5) . .
C35 C34 C33 123.0(4) . .
C34 C35 C36 118.2(4) . .
C31 C36 C35 117.8(4) . .
C1 N1 C5 116.77(17) . .
C1 N1 Mn1 123.27(13) . .
C5 N1 Mn1 119.96(13) . .
C11 N2 C10 117.02(18) . .
C11 N2 Mn1 122.75(14) . .
C10 N2 Mn1 120.22(14) . .
O2 P1 O1 120.43(8) . .
O2 P1 O4 105.34(8) . .
O1 P1 O4 110.26(8) . .
O2 P1 O3 110.56(8) . .
O1 P1 O3 104.68(7) . .
O4 P1 O3 104.58(8) . .
O5 P2 O6 120.55(8) . .
O5 P2 O8 109.07(11) . .
O6 P2 O8 110.91(9) . .
O5 P2 O7 102.78(9) . .
O6 P2 O7 110.16(8) . .
O8 P2 O7 101.42(13) . .
O5 Mn1 O2 89.97(5) . 2_776
O5 Mn1 O6 91.58(5) . 2_676
O2 Mn1 O6 176.88(5) 2_776 2_676
O5 Mn1 O1 176.03(5) . .
O2 Mn1 O1 90.00(5) 2_776 .
O6 Mn1 O1 88.26(5) 2_676 .
O5 Mn1 N2 88.29(6) . .
O2 Mn1 N2 87.52(5) 2_776 .
O6 Mn1 N2 89.81(5) 2_676 .
O1 Mn1 N2 87.75(6) . .
O5 Mn1 N1 91.74(6) . .
O2 Mn1 N1 90.93(6) 2_776 .
O6 Mn1 N1 91.73(5) 2_676 .
O1 Mn1 N1 92.23(5) . .
N2 Mn1 N1 178.46(6) . .
P1 O1 Mn1 139.59(8) . .
P1 O2 Mn1 160.19(9) . 2_776
C13 O3 P1 125.10(12) . .
C19 O4 P1 126.55(13) . .
P2 O5 Mn1 160.61(10) . .
P2 O6 Mn1 141.54(8) . 2_676
C25 O7 P2 123.20(14) . .
C31 O8 P2 127.83(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.333(3) .
C1 C2 1.373(3) .
C2 C3 1.380(3) .
C3 C4 1.388(3) .
C3 C6 1.515(3) 1_564
C4 C5 1.380(3) .
C5 N1 1.334(2) .
C6 C7 1.469(4) .
C6 C3 1.515(3) 1_546
C7 C8 1.513(3) .
C8 C9 1.374(4) .
C8 C12 1.374(4) .
C9 C10 1.384(3) .
C10 N2 1.328(3) .
C11 N2 1.324(3) .
C11 C12 1.388(3) .
C13 C18 1.374(3) .
C13 C14 1.374(3) .
C13 O3 1.389(2) .
C14 C15 1.391(3) .
C15 C16 1.374(4) .
C16 C17 1.372(4) .
C17 C18 1.387(3) .
C19 C24 1.378(3) .
C19 C20 1.379(3) .
C19 O4 1.382(2) .
C20 C21 1.386(4) .
C21 C22 1.366(5) .
C22 C23 1.369(5) .
C23 C24 1.388(4) .
C25 C26 1.371(3) .
C25 C30 1.374(3) .
C25 O7 1.392(2) .
C26 C27 1.380(3) .
C27 C28 1.369(4) .
C28 C29 1.371(4) .
C29 C30 1.385(3) .
C31 C36 1.359(4) .
C31 O8 1.377(3) .
C31 C32 1.378(4) .
C32 C33 1.363(4) .
C33 C34 1.355(7) .
C34 C35 1.353(7) .
C35 C36 1.451(7) .
N1 Mn1 2.3144(15) .
N2 Mn1 2.2953(15) .
P1 O2 1.4713(13) .
P1 O1 1.4811(12) .
P1 O4 1.6024(14) .
P1 O3 1.6041(14) .
P2 O5 1.4682(14) .
P2 O6 1.4787(13) .
P2 O8 1.5769(17) .
P2 O7 1.6120(17) .
Mn1 O5 2.1206(13) .
Mn1 O2 2.1526(13) 2_776
Mn1 O6 2.1588(12) 2_676
Mn1 O1 2.1650(13) .
O2 Mn1 2.1526(13) 2_776
O6 Mn1 2.1588(12) 2_676
