#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:29:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180437 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210627.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_7210627
loop_
_publ_author_name
'Kar, Paramita'
'Ida, Yumi'
'Ishida, Takayuki'
'Ghosh, Ashutosh'
_publ_section_title
;
 Formation of two drastically different MOFs based on Mn(ii)--benzoate and
 pyrazine with a change in seasonal temperature: structural analysis and
 magnetic study
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              400
_journal_paper_doi               10.1039/c2ce26258d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C19 H18 Mn N2 O5'
_chemical_formula_weight         409.29
_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                96.032(5)
_cell_angle_beta                 94.122(5)
_cell_angle_gamma                109.011(5)
_cell_formula_units_Z            2
_cell_length_a                   7.409(5)
_cell_length_b                   9.176(5)
_cell_length_c                   15.771(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      1.3
_cell_volume                     1001.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12525
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.9406
_exptl_absorpt_correction_T_min  0.8918
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.659
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4777
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0646
_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)+(0.1463P)²+0.6547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2193
_reflns_number_gt                4136
_reflns_number_total             4777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26258d.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210627
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.40131(6) 0.32226(5) 0.57269(3) 0.0369(2) Uani 1 1 d . . .
N1 N 0.7127(4) 0.3213(3) 0.57090(17) 0.0416(6) Uani 1 1 d . . .
N2 N 0.0897(4) 0.3282(3) 0.56893(17) 0.0419(6) Uani 1 1 d . . .
O1 O 0.2830(4) 0.0876(3) 0.61631(15) 0.0526(6) Uani 1 1 d . . .
O2 O 0.4010(4) 0.2934(3) 0.71201(17) 0.0566(6) Uani 1 1 d . . .
O3 O 0.3392(4) 0.2186(3) 0.44418(16) 0.0564(7) Uani 1 1 d . . .
O4 O 0.4966(5) 0.5625(3) 0.6006(2) 0.0666(8) Uani 1 1 d . . .
C1 C 0.3125(5) 0.1501(4) 0.6930(2) 0.0441(7) Uani 1 1 d . . .
C2 C 0.2369(5) 0.0538(4) 0.7620(2) 0.0461(7) Uani 1 1 d . . .
C3 C 0.2483(7) 0.1268(6) 0.8448(3) 0.0642(10) Uani 1 1 d . . .
H3 H 0.3037 0.2344 0.8575 0.077 Uiso 1 1 calc R . .
C4 C 0.1756(9) 0.0369(7) 0.9088(3) 0.0812(14) Uani 1 1 d . . .
H4 H 0.1807 0.0847 0.9643 0.097 Uiso 1 1 calc R . .
C5 C 0.0973(8) -0.1210(7) 0.8899(3) 0.0822(15) Uani 1 1 d . . .
H5 H 0.0522 -0.1806 0.9330 0.099 Uiso 1 1 calc R . .
C6 C 0.0848(8) -0.1923(6) 0.8083(3) 0.0729(12) Uani 1 1 d . . .
H6 H 0.0295 -0.2998 0.7958 0.088 Uiso 1 1 calc R . .
C7 C 0.1540(6) -0.1049(5) 0.7438(3) 0.0582(9) Uani 1 1 d . . .
H7 H 0.1444 -0.1538 0.6881 0.070 Uiso 1 1 calc R . .
C8 C 0.4119(4) 0.2954(4) 0.3861(2) 0.0399(6) Uani 1 1 d . . .
C9 C 0.3941(4) 0.2094(4) 0.2984(2) 0.0423(7) Uani 1 1 d . . .
C10 C 0.4622(6) 0.2891(6) 0.2314(3) 0.0630(10) Uani 1 1 d . . .
H10 H 0.5169 0.3970 0.2400 0.076 Uiso 1 1 calc R . .
C11 C 0.4477(9) 0.2059(10) 0.1506(3) 0.096(2) Uani 1 1 d . . .
H11 H 0.4942 0.2583 0.1051 0.115 Uiso 1 1 calc R . .
C12 C 0.3662(11) 0.0494(10) 0.1381(4) 0.104(2) Uani 1 1 d . . .
H12 H 0.3577 -0.0051 0.0840 0.125 Uiso 1 1 calc R . .
C13 C 0.2969(10) -0.0292(7) 0.2034(4) 0.095(2) Uani 1 1 d . . .
H13 H 0.2408 -0.1370 0.1937 0.114 Uiso 1 1 calc R . .
C14 C 0.3091(7) 0.0505(5) 0.2845(3) 0.0654(10) Uani 1 1 d . . .
H14 H 0.2602 -0.0033 0.3292 0.078 Uiso 1 1 calc R . .
C15 C 0.7567(4) 0.2141(4) 0.5217(2) 0.0463(7) Uani 1 1 d . . .
H15 H 0.6590 0.1347 0.4875 0.056 Uiso 1 1 calc R . .
C16 C 0.8570(5) 0.4318(5) 0.6192(3) 0.0553(9) Uani 1 1 d . . .
H16 H 0.8312 0.5086 0.6546 0.066 Uiso 1 1 calc R . .
C17 C -0.0549(5) 0.2177(4) 0.5203(2) 0.0458(7) Uani 1 1 d . . .
H17 H -0.0290 0.1414 0.4846 0.055 Uiso 1 1 calc R . .
C18 C 0.0451(5) 0.4350(5) 0.6180(3) 0.0557(9) Uani 1 1 d . . .
H18 H 0.1426 0.5142 0.6526 0.067 Uiso 1 1 calc R . .
O1A O 0.7209(14) 0.4063(11) -0.1741(6) 0.069(2) Uiso 0.33 1 d PD A 1
H1A H 0.8239 0.3955 -0.1826 0.083 Uiso 0.33 1 calc PR A 1
C2A C 0.7236(19) 0.4541(17) -0.0916(8) 0.068(3) Uiso 0.33 1 d PD A 1
H2A1 H 0.8278 0.5519 -0.0749 0.082 Uiso 0.33 1 calc PR A 1
H2A2 H 0.7467 0.3782 -0.0578 0.082 Uiso 0.33 1 calc PR A 1
C3A C 0.5493(19) 0.4740(17) -0.0745(9) 0.062(3) Uiso 0.30 1 d PD A 1
H3A1 H 0.5554 0.5093 -0.0145 0.074 Uiso 0.30 1 calc PR A 1
H3A2 H 0.4464 0.3766 -0.0897 0.074 Uiso 0.30 1 calc PR A 1
H3A3 H 0.5267 0.5496 -0.1076 0.074 Uiso 0.30 1 calc PR A 1
O1B O 0.8885(17) 0.4832(14) -0.0399(7) 0.083(3) Uiso 0.33 1 d PD B 2
H1B H 0.9399 0.4942 0.0092 0.100 Uiso 0.33 1 calc PR B 2
C2B C 1.009(2) 0.4376(18) -0.1009(9) 0.073(3) Uiso 0.33 1 d PD B 2
H2B1 H 1.0238 0.3392 -0.0914 0.088 Uiso 0.33 1 calc PR B 2
H2B2 H 1.1348 0.5167 -0.0971 0.088 Uiso 0.33 1 calc PR B 2
C3B C 0.887(4) 0.423(4) -0.1900(11) 0.153(11) Uiso 0.33 1 d PD B 2
H3B1 H 0.9524 0.3943 -0.2358 0.184 Uiso 0.33 1 calc PR B 2
H3B2 H 0.8719 0.5217 -0.1968 0.184 Uiso 0.33 1 calc PR B 2
H3B3 H 0.7629 0.3456 -0.1915 0.184 Uiso 0.33 1 calc PR B 2
C3C C 0.838(2) 0.4403(16) -0.1048(7) 0.066(3) Uiso 0.33 1 d PD C 3
H3C1 H 0.7262 0.4153 -0.1459 0.079 Uiso 0.33 1 calc PR C 3
H3C2 H 0.8760 0.3504 -0.1027 0.079 Uiso 0.33 1 calc PR C 3
H3C3 H 0.9404 0.5234 -0.1213 0.079 Uiso 0.33 1 calc PR C 3
C2C C 0.789(3) 0.491(2) -0.0162(9) 0.084(4) Uiso 0.33 1 d PD C 3
H2C1 H 0.7428 0.5772 -0.0230 0.101 Uiso 0.33 1 calc PR C 3
H2C2 H 0.6801 0.4061 -0.0044 0.101 Uiso 0.33 1 calc PR C 3
O1C O 0.8985(15) 0.5309(12) 0.0491(6) 0.069(2) Uiso 0.33 1 d PD C 3
H1C H 0.8474 0.4835 0.0871 0.083 Uiso 0.33 1 calc PR C 3
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'
O O 0.0106 0.0060 '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'
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
O4 Mn1 O3 119.44(13) . .
O4 Mn1 O2 92.00(12) . .
O3 Mn1 O2 148.45(11) . .
O4 Mn1 O1 149.40(12) . .
O3 Mn1 O1 90.38(11) . .
O2 Mn1 O1 58.09(9) . .
O4 Mn1 N1 91.46(12) . .
O3 Mn1 N1 89.43(10) . .
O2 Mn1 N1 92.53(10) . .
O1 Mn1 N1 95.84(10) . .
O4 Mn1 N2 87.66(12) . .
O3 Mn1 N2 88.93(10) . .
O2 Mn1 N2 89.87(10) . .
O1 Mn1 N2 86.10(10) . .
N1 Mn1 N2 177.47(9) . .
O4 Mn1 C1 120.55(12) . .
O3 Mn1 C1 119.44(12) . .
O2 Mn1 C1 29.10(11) . .
O1 Mn1 C1 29.09(10) . .
N1 Mn1 C1 96.64(10) . .
N2 Mn1 C1 85.84(10) . .
C15 N1 C16 117.1(3) . .
C15 N1 Mn1 122.5(2) . .
C16 N1 Mn1 120.4(2) . .
C18 N2 C17 116.8(3) . .
C18 N2 Mn1 122.2(2) . .
C17 N2 Mn1 120.8(2) . .
C1 O1 Mn1 90.4(2) . .
C1 O2 Mn1 90.7(2) . .
C8 O3 Mn1 119.9(2) . .
C8 O4 Mn1 167.5(3) 2_666 .
O2 C1 O1 120.3(3) . .
O2 C1 C2 119.9(3) . .
O1 C1 C2 119.7(3) . .
O2 C1 Mn1 60.20(18) . .
O1 C1 Mn1 60.48(18) . .
C2 C1 Mn1 172.6(2) . .
C7 C2 C3 119.9(4) . .
C7 C2 C1 120.8(3) . .
C3 C2 C1 119.3(4) . .
C2 C3 C4 119.2(5) . .
C5 C4 C3 120.1(5) . .
C4 C5 C6 120.5(4) . .
C5 C6 C7 120.2(5) . .
C2 C7 C6 120.1(4) . .
O4 C8 O3 123.0(3) 2_666 .
O4 C8 C9 119.0(3) 2_666 .
O3 C8 C9 117.9(3) . .
C14 C9 C10 120.0(4) . .
C14 C9 C8 119.7(3) . .
C10 C9 C8 120.2(3) . .
C9 C10 C11 119.1(5) . .
C12 C11 C10 120.3(6) . .
C11 C12 C13 120.9(5) . .
C12 C13 C14 120.2(6) . .
C9 C14 C13 119.5(5) . .
N1 C15 C17 121.5(3) . 1_655
N1 C16 C18 121.4(3) . 1_655
N2 C17 C15 121.4(3) . 1_455
N2 C18 C16 121.7(3) . 1_455
O1A C2A C3A 111.2(11) . .
O1B C2B C3B 101.5(12) . .
O1C C2C C3C 125.8(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 2.071(3) .
Mn1 O3 2.098(3) .
Mn1 O2 2.241(3) .
Mn1 O1 2.247(3) .
Mn1 N1 2.313(3) .
Mn1 N2 2.324(3) .
Mn1 C1 2.582(3) .
N1 C15 1.327(4) .
N1 C16 1.329(4) .
N2 C18 1.326(4) .
N2 C17 1.332(4) .
O1 C1 1.255(4) .
O2 C1 1.256(5) .
O3 C8 1.259(4) .
O4 C8 1.245(4) 2_666
C1 C2 1.498(5) .
C2 C7 1.373(6) .
C2 C3 1.387(5) .
C3 C4 1.398(7) .
C4 C5 1.365(8) .
C5 C6 1.364(8) .
C6 C7 1.385(6) .
C8 O4 1.245(4) 2_666
C8 C9 1.493(4) .
C9 C14 1.373(6) .
C9 C10 1.381(5) .
C10 C11 1.392(7) .
C11 C12 1.351(10) .
C12 C13 1.354(11) .
C13 C14 1.387(7) .
C15 C17 1.387(4) 1_655
C16 C18 1.386(5) 1_655
C17 C15 1.387(4) 1_455
C18 C16 1.386(5) 1_455
O1A C2A 1.325(13) .
C2A C3A 1.403(14) .
O1B C2B 1.476(14) .
C2B C3B 1.585(17) .
C3C C2C 1.530(15) .
C2C O1C 1.207(14) .
