#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:07:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179094 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/56/4305649.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_4305649
loop_
_publ_author_name
'Partha Mahata'
'Manikanda Prabu'
'Srinivasan Natarajan'
_publ_section_title
;
Role of Temperature and Time in the Formation of Infinite -M-O-M-
Linkages and Isolated Clusters in MOFs: A Few Illustrative Examples
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8451
_journal_page_last               8463
_journal_paper_doi               10.1021/ic800621q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C20 H18 Mn N4 O6'
_chemical_formula_weight         465.32
_chemical_name_common            'Manganese Carboxylate'
_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
_cell_angle_alpha                98.988(4)
_cell_angle_beta                 92.752(4)
_cell_angle_gamma                96.294(4)
_cell_formula_units_Z            2
_cell_length_a                   8.496(2)
_cell_length_b                   9.581(2)
_cell_length_c                   13.225(3)
_cell_measurement_reflns_used    4867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.17
_cell_volume                     1054.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART CCD area detecror'
_diffrn_measurement_method       'φ and 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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12244
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_correction_T_min  0.9299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Color less'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+0.4166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                4103
_reflns_number_total             4867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800621q-file001_3.cif
_cod_data_source_block           Compound(5)
_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_cell_volume        1054.5(4)
_cod_database_code               4305649
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 0.36351(4) 0.00418(4) 0.31529(3) 0.03509(13) Uani 1 1 d . . .
O1 O 0.2220(2) -0.12476(19) 0.19357(14) 0.0478(5) Uani 1 1 d . . .
O2 O 0.1741(2) 0.0991(2) 0.40569(14) 0.0480(5) Uani 1 1 d . . .
O3 O 0.3407(3) -0.1878(2) 0.39280(17) 0.0468(5) Uani 1 1 d . . .
O4 O 0.4195(2) 0.1774(2) 0.46113(13) 0.0464(4) Uani 1 1 d . . .
O5 O 0.0498(3) 0.6367(2) 0.72591(13) 0.0534(5) Uani 1 1 d . . .
O6 O 0.2915(3) -0.3406(2) 0.19429(15) 0.0590(6) Uani 1 1 d . . .
N1 N 0.6111(2) -0.0294(2) 0.29388(17) 0.0440(5) Uani 1 1 d . . .
N2 N 0.3752(3) 0.1782(2) 0.22220(17) 0.0463(5) Uani 1 1 d . . .
N3 N 0.4297(6) 0.3060(4) 0.0994(3) 0.1076(13) Uani 1 1 d . . .
H3 H 0.4634 0.3317 0.0440 0.129 Uiso 1 1 calc R . .
N4 N 0.8693(3) -0.0031(3) 0.32022(19) 0.0552(6) Uani 1 1 d . . .
H4 H 0.9628 0.0299 0.3469 0.066 Uiso 1 1 calc R . .
C1 C 0.2725(3) 0.1859(3) 0.46435(17) 0.0371(5) Uani 1 1 d . . .
C2 C 0.2151(3) 0.3046(3) 0.53500(17) 0.0369(5) Uani 1 1 d . . .
C3 C 0.0559(3) 0.3029(3) 0.5523(2) 0.0490(6) Uani 1 1 d . . .
H3A H -0.0159 0.2271 0.5197 0.059 Uiso 1 1 calc R . .
C4 C 0.0015(3) 0.4126(3) 0.6178(2) 0.0501(7) Uani 1 1 d . . .
H4A H -0.1056 0.4100 0.6301 0.060 Uiso 1 1 calc R . .
C5 C 0.1077(3) 0.5242(3) 0.66377(18) 0.0429(6) Uani 1 1 d . . .
C6 C 0.2666(4) 0.5308(3) 0.6467(2) 0.0547(7) Uani 1 1 d . . .
H6 H 0.3369 0.6086 0.6777 0.066 Uiso 1 1 calc R . .
C7 C 0.3203(3) 0.4199(3) 0.5826(2) 0.0496(7) Uani 1 1 d . . .
H7 H 0.4277 0.4227 0.5714 0.060 Uiso 1 1 calc R . .
C8 C 0.0937(3) 0.6563(3) 0.82961(18) 0.0419(6) Uani 1 1 d . . .
C9 C 0.1781(3) -0.2851(2) 0.03866(18) 0.0371(5) Uani 1 1 d . . .
C10 C 0.1835(4) -0.4192(3) -0.0168(2) 0.0522(7) Uani 1 1 d . . .
H10 H 0.2156 -0.4908 0.0166 0.063 Uiso 1 1 calc R . .
C11 C 0.1423(4) -0.4490(3) -0.1212(2) 0.0538(7) Uani 1 1 d . . .
H11 H 0.1474 -0.5395 -0.1575 0.065 Uiso 1 1 calc R . .
C12 C 0.0795(4) -0.2109(3) -0.1160(2) 0.0542(7) Uani 1 1 d . . .
H12 H 0.0412 -0.1413 -0.1489 0.065 Uiso 1 1 calc R . .
C13 C 0.1228(4) -0.1827(3) -0.0120(2) 0.0496(7) Uani 1 1 d . . .
H13 H 0.1146 -0.0930 0.0246 0.060 Uiso 1 1 calc R . .
C14 C 0.2338(3) -0.2497(3) 0.15033(18) 0.0388(5) Uani 1 1 d . . .
C15 C 0.6742(4) -0.1268(3) 0.2243(3) 0.0604(8) Uani 1 1 d . . .
H15 H 0.6163 -0.1935 0.1736 0.072 Uiso 1 1 calc R . .
C16 C 0.8335(4) -0.1101(4) 0.2414(3) 0.0633(8) Uani 1 1 d . . .
H16 H 0.9047 -0.1626 0.2054 0.076 Uiso 1 1 calc R . .
C17 C 0.7340(3) 0.0427(3) 0.3497(2) 0.0522(7) Uani 1 1 d . . .
H17 H 0.7273 0.1169 0.4032 0.063 Uiso 1 1 calc R . .
C18 C 0.3235(4) 0.3045(3) 0.2420(2) 0.0527(7) Uani 1 1 d . . .
H18 H 0.2717 0.3347 0.3004 0.063 Uiso 1 1 calc R . .
C19 C 0.3530(3) 0.3822(3) 0.1704(2) 0.0427(6) Uani 1 1 d . . .
H19 H 0.3257 0.4733 0.1691 0.051 Uiso 1 1 calc R . .
C20 C 0.4441(5) 0.1797(4) 0.1319(3) 0.0787(11) Uani 1 1 d . . .
H20 H 0.4936 0.1060 0.0976 0.094 Uiso 1 1 calc R . .
H10B H 0.418(5) -0.191(4) 0.430(3) 0.067(11) Uiso 1 1 d . . .
H10A H 0.333(5) -0.246(5) 0.347(3) 0.088(15) Uiso 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'
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
_geom_angle_publ_flag
O1 Mn1 N1 108.00(8) . . ?
O1 Mn1 N2 88.11(8) . . ?
N1 Mn1 N2 92.63(9) . . ?
O1 Mn1 O3 85.54(8) . . ?
N1 Mn1 O3 87.95(8) . . ?
N2 Mn1 O3 173.48(8) . . ?
O1 Mn1 O2 99.86(7) . . ?
N1 Mn1 O2 152.02(8) . . ?
N2 Mn1 O2 90.79(8) . . ?
O3 Mn1 O2 91.73(8) . . ?
O1 Mn1 O4 156.61(7) . . ?
N1 Mn1 O4 95.23(7) . . ?
N2 Mn1 O4 88.10(8) . . ?
O3 Mn1 O4 98.31(8) . . ?
O2 Mn1 O4 57.13(6) . . ?
O1 Mn1 C1 127.96(8) . . ?
N1 Mn1 C1 123.97(8) . . ?
N2 Mn1 C1 87.15(8) . . ?
O3 Mn1 C1 97.91(8) . . ?
O2 Mn1 C1 28.54(7) . . ?
O4 Mn1 C1 28.75(7) . . ?
C14 O1 Mn1 129.77(16) . . ?
C1 O2 Mn1 93.05(14) . . ?
C1 O4 Mn1 88.56(14) . . ?
C8 O5 C5 116.9(2) . . ?
C17 N1 C15 104.9(2) . . ?
C17 N1 Mn1 125.09(19) . . ?
C15 N1 Mn1 130.02(19) . . ?
C18 N2 C20 104.1(3) . . ?
C18 N2 Mn1 129.2(2) . . ?
C20 N2 Mn1 126.7(2) . . ?
C19 N3 C20 106.6(3) . . ?
C17 N4 C16 107.6(2) . . ?
O2 C1 O4 120.6(2) . . ?
O2 C1 C2 119.5(2) . . ?
O4 C1 C2 119.8(2) . . ?
O2 C1 Mn1 58.41(12) . . ?
O4 C1 Mn1 62.69(12) . . ?
C2 C1 Mn1 170.01(17) . . ?
C3 C2 C7 118.8(2) . . ?
C3 C2 C1 120.6(2) . . ?
C7 C2 C1 120.6(2) . . ?
C2 C3 C4 121.0(2) . . ?
C5 C4 C3 118.9(3) . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 O5 118.1(2) . . ?
C6 C5 O5 120.1(2) . . ?
C5 C6 C7 119.0(2) . . ?
C6 C7 C2 120.6(3) . . ?
C11 C8 C12 120.6(2) 1_566 1_566 ?
C11 C8 O5 123.6(2) 1_566 . ?
C12 C8 O5 115.8(2) 1_566 . ?
C13 C9 C10 118.1(2) . . ?
C13 C9 C14 120.5(2) . . ?
C10 C9 C14 121.4(2) . . ?
C9 C10 C11 121.4(3) . . ?
C8 C11 C10 119.3(2) 1_544 . ?
C8 C12 C13 119.2(2) 1_544 . ?
C9 C13 C12 121.4(2) . . ?
O6 C14 O1 123.8(2) . . ?
O6 C14 C9 120.2(2) . . ?
O1 C14 C9 116.1(2) . . ?
C16 C15 N1 109.1(3) . . ?
N4 C16 C15 106.7(3) . . ?
N1 C17 N4 111.7(3) . . ?
C19 C18 N2 112.7(3) . . ?
C18 C19 N3 107.2(3) . . ?
N2 C20 N3 109.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1050(17) . ?
Mn1 N1 2.187(2) . ?
Mn1 N2 2.219(2) . ?
Mn1 O3 2.236(2) . ?
Mn1 O2 2.2382(18) . ?
Mn1 O4 2.3322(17) . ?
Mn1 C1 2.624(2) . ?
O1 C14 1.260(3) . ?
O2 C1 1.255(3) . ?
O4 C1 1.262(3) . ?
O5 C8 1.382(3) . ?
O5 C5 1.399(3) . ?
O6 C14 1.249(3) . ?
N1 C17 1.312(4) . ?
N1 C15 1.376(3) . ?
N2 C18 1.324(3) . ?
N2 C20 1.356(4) . ?
N3 C19 1.337(5) . ?
N3 C20 1.361(5) . ?
N4 C17 1.328(4) . ?
N4 C16 1.341(4) . ?
C1 C2 1.495(3) . ?
C2 C3 1.381(4) . ?
C2 C7 1.389(4) . ?
C3 C4 1.389(3) . ?
C4 C5 1.363(4) . ?
C5 C6 1.375(4) . ?
C6 C7 1.385(4) . ?
C8 C11 1.372(4) 1_566 ?
C8 C12 1.380(3) 1_566 ?
C9 C13 1.381(4) . ?
C9 C10 1.382(3) . ?
C9 C14 1.504(3) . ?
C10 C11 1.385(4) . ?
C11 C8 1.372(4) 1_544 ?
C12 C8 1.380(3) 1_544 ?
C12 C13 1.384(4) . ?
C15 C16 1.349(4) . ?
C18 C19 1.310(4) . ?
