#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:07:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179094 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/56/4305651.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_4305651
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            'C9 H8 Mn O8'
_chemical_formula_weight         299.09
_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                92.197(4)
_cell_angle_beta                 100.979(3)
_cell_angle_gamma                100.017(4)
_cell_formula_units_Z            2
_cell_length_a                   6.3999(14)
_cell_length_b                   7.3424(15)
_cell_length_c                   10.868(2)
_cell_measurement_reflns_used    2133
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      3.19
_cell_volume                     492.35(17)
_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 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5272
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.9098
_exptl_absorpt_correction_T_min  0.8306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Color less'
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0481
_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)+(0.0236P)²+1.6728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                1844
_reflns_number_total             2133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800621q-file001_5.cif
_cod_data_source_block           Compound(8)
_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        492.35(18)
_cod_database_code               4305651
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
H5A H 0.100(9) 0.245(6) 0.546(4) 0.056(17) Uiso 1 1 d D . .
H5B H 0.142(8) 0.311(8) 0.416(3) 0.056(16) Uiso 1 1 d D . .
Mn1 Mn 0.27188(8) 0.62321(8) 0.58117(5) 0.01466(15) Uani 1 1 d . . .
O1 O 0.3229(5) 0.7212(4) 1.4094(3) 0.0269(6) Uani 1 1 d . . .
O2 O 0.4780(5) 0.5060(4) 1.3323(3) 0.0290(6) Uani 1 1 d . . .
O3 O 0.5820(4) 1.1089(4) 1.3268(2) 0.0202(5) Uani 1 1 d . . .
O4 O 0.1304(4) 0.5674(4) 0.7499(2) 0.0237(6) Uani 1 1 d . . .
O5 O 0.0845(4) 0.3350(4) 0.4868(2) 0.0199(5) Uani 1 1 d D . .
O6 O 0.2044(4) 0.3484(4) 0.8799(3) 0.0248(6) Uani 1 1 d . . .
O7 O 0.2326(4) 1.1147(4) 1.3231(3) 0.0255(6) Uani 1 1 d . . .
O100 O 0.1318(5) 0.1202(4) 0.6810(3) 0.0215(6) Uani 1 1 d . . .
C1 C 0.1844(5) 0.5189(5) 0.8561(3) 0.0190(7) Uani 1 1 d . . .
C2 C 0.2318(5) 0.6497(5) 0.9697(3) 0.0179(7) Uani 1 1 d . . .
C3 C 0.2934(5) 0.5902(5) 1.0898(3) 0.0158(7) Uani 1 1 d . . .
H3 H 0.3062 0.4670 1.0991 0.019 Uiso 1 1 calc R . .
C4 C 0.3357(5) 0.7146(5) 1.1954(3) 0.0154(7) Uani 1 1 d . . .
C5 C 0.3202(5) 0.9013(5) 1.1799(3) 0.0154(7) Uani 1 1 d . . .
C6 C 0.2599(6) 0.9589(5) 1.0611(3) 0.0210(7) Uani 1 1 d . . .
H6 H 0.2506 1.0827 1.0513 0.025 Uiso 1 1 calc R . .
C7 C 0.2130(6) 0.8342(5) 0.9559(4) 0.0229(8) Uani 1 1 d . . .
H7 H 0.1690 0.8738 0.8765 0.028 Uiso 1 1 calc R . .
C8 C 0.3853(5) 0.6425(5) 1.3222(3) 0.0166(7) Uani 1 1 d . . .
C9 C 0.3800(5) 1.0507(5) 1.2873(3) 0.0165(7) Uani 1 1 d . . .
H102 H 0.215(9) 0.056(8) 0.676(6) 0.049(17) Uiso 1 1 d . . .
H101 H 0.022(10) 0.050(9) 0.682(6) 0.056(18) Uiso 1 1 d . . .
H6A H 0.183(10) 0.287(10) 0.820(7) 0.07(2) 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'
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 O2 112.12(12) 1_554 2_667 ?
O1 Mn1 O3 89.91(11) 1_554 2_677 ?
O2 Mn1 O3 94.21(11) 2_667 2_677 ?
O1 Mn1 O4 161.61(10) 1_554 . ?
O2 Mn1 O4 86.15(11) 2_667 . ?
O3 Mn1 O4 86.61(10) 2_677 . ?
O1 Mn1 O5 92.52(10) 1_554 . ?
O2 Mn1 O5 89.03(10) 2_667 . ?
O3 Mn1 O5 174.90(9) 2_677 . ?
O4 Mn1 O5 89.69(10) . . ?
O1 Mn1 O5 85.28(10) 1_554 2_566 ?
O2 Mn1 O5 157.19(11) 2_667 2_566 ?
O3 Mn1 O5 100.68(9) 2_677 2_566 ?
O4 Mn1 O5 77.65(10) . 2_566 ?
O5 Mn1 O5 75.08(10) . 2_566 ?
C8 O1 Mn1 129.1(2) . 1_556 ?
C8 O2 Mn1 151.0(3) . 2_667 ?
C9 O3 Mn1 125.8(2) . 2_677 ?
C1 O4 Mn1 138.7(2) . . ?
Mn1 O5 Mn1 104.92(10) . 2_566 ?
O4 C1 O6 123.5(4) . . ?
O4 C1 C2 122.4(3) . . ?
O6 C1 C2 114.0(3) . . ?
C7 C2 C3 119.8(3) . . ?
C7 C2 C1 119.1(3) . . ?
C3 C2 C1 121.1(3) . . ?
C4 C3 C2 120.3(3) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 C8 118.5(3) . . ?
C5 C4 C8 122.0(3) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 C9 116.4(3) . . ?
C4 C5 C9 123.6(3) . . ?
C5 C6 C7 120.8(3) . . ?
C6 C7 C2 119.8(3) . . ?
O2 C8 O1 125.3(3) . . ?
O2 C8 C4 118.0(3) . . ?
O1 C8 C4 116.7(3) . . ?
O7 C9 O3 125.6(4) . . ?
O7 C9 C5 118.6(3) . . ?
O3 C9 C5 115.6(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 2.089(3) 1_554 ?
Mn1 O2 2.091(3) 2_667 ?
Mn1 O3 2.144(3) 2_677 ?
Mn1 O4 2.216(3) . ?
Mn1 O5 2.335(3) . ?
Mn1 O5 2.337(3) 2_566 ?
O1 C8 1.254(4) . ?
O1 Mn1 2.089(3) 1_556 ?
O2 C8 1.248(4) . ?
O2 Mn1 2.091(3) 2_667 ?
O3 C9 1.273(4) . ?
O3 Mn1 2.144(3) 2_677 ?
O4 C1 1.225(4) . ?
O5 Mn1 2.337(3) 2_566 ?
O6 C1 1.311(5) . ?
O7 C9 1.241(4) . ?
C1 C2 1.485(5) . ?
C2 C7 1.392(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.393(5) . ?
C4 C5 1.405(5) . ?
C4 C8 1.493(5) . ?
C5 C6 1.380(5) . ?
C5 C9 1.516(5) . ?
C6 C7 1.389(5) . ?
