#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:07:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180124 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/22/7102249.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_7102249
loop_
_publ_author_name
'Mahata, Partha'
'Sundaresan, A'
'Natarajan, Srinivasan'
_publ_section_title
;
 The role of temperature on the structure and dimensionality of MOFs:
 an illustrative study of the formation of manganese oxy-bis(benzoate)
 structures.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4471
_journal_page_last               4473
_journal_paper_doi               10.1039/b708060c
_journal_year                    2007
_chemical_formula_sum            'C14 H14 Mn N0 O9'
_chemical_formula_weight         381.19
_chemical_name_common            'Manganese carboxylate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.524(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.902(6)
_cell_length_b                   10.506(4)
_cell_length_c                   9.062(3)
_cell_measurement_reflns_used    3760
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.28
_cell_volume                     1604.2(9)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13544
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.9030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Pale brown'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block type'
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.377
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0226(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3760
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0444
_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)+(0.0538P)²+2.3088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                3302
_reflns_number_total             3760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708060c.txt
_cod_data_source_block           compound(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P21/c
_cod_database_code               7102249
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Mn1 Mn 0.38752(2) 0.16805(3) 0.48515(4) 0.02361(14) Uani 1 1 d .
O1 O 0.29236(10) 0.11953(18) 0.61427(19) 0.0310(4) Uani 1 1 d .
O2 O 0.31965(11) 0.2549(2) 0.7980(2) 0.0393(5) Uani 1 1 d .
O3 O -0.38314(10) 0.01681(17) 0.6211(2) 0.0332(4) Uani 1 1 d .
O4 O 0.49544(10) 0.19729(18) 0.3702(2) 0.0318(4) Uani 1 1 d D
O5 O 0.40675(14) 0.3654(2) 0.5669(2) 0.0434(5) Uani 1 1 d D
O6 O 0.47018(10) 0.09532(17) 0.67330(19) 0.0286(4) Uani 1 1 d D
O7 O -0.35883(13) 0.2008(2) 0.5142(3) 0.0579(7) Uani 1 1 d .
O8 O -0.03665(11) 0.1240(3) 0.9084(2) 0.0578(7) Uani 1 1 d .
O100 O 0.3864(4) 0.5615(3) 0.3709(5) 0.171(3) Uani 1 1 d .
C1 C 0.19005(14) 0.1656(2) 0.7689(3) 0.0265(5) Uani 1 1 d .
C2 C 0.15997(15) 0.2521(3) 0.8667(3) 0.0348(6) Uani 1 1 d .
H2 H 0.1917 0.3182 0.9056 0.042 Uiso 1 1 calc R
C3 C 0.08252(16) 0.2395(3) 0.9062(3) 0.0422(7) Uani 1 1 d .
H3 H 0.0621 0.2979 0.9703 0.051 Uiso 1 1 calc R
C4 C 0.03620(15) 0.1401(3) 0.8501(3) 0.0386(7) Uani 1 1 d .
C5 C 0.06436(16) 0.0545(3) 0.7525(3) 0.0399(7) Uani 1 1 d .
H5 H 0.0322 -0.0115 0.7144 0.048 Uiso 1 1 calc R
C6 C 0.14169(15) 0.0675(3) 0.7112(3) 0.0332(6) Uani 1 1 d .
H6 H 0.1611 0.0103 0.6446 0.040 Uiso 1 1 calc R
C7 C 0.27333(13) 0.1810(2) 0.7253(3) 0.0244(5) Uani 1 1 d .
C8 C -0.10623(14) 0.1159(3) 0.8178(3) 0.0358(6) Uani 1 1 d .
C9 C -0.11987(17) 0.1839(3) 0.6887(4) 0.0457(8) Uani 1 1 d .
H9 H -0.0794 0.2309 0.6511 0.055 Uiso 1 1 calc R
C10 C -0.19529(17) 0.1809(3) 0.6152(4) 0.0431(7) Uani 1 1 d .
H10 H -0.2054 0.2275 0.5285 0.052 Uiso 1 1 calc R
C11 C -0.25562(14) 0.1095(2) 0.6694(3) 0.0298(5) Uani 1 1 d .
C12 C -0.23908(15) 0.0400(3) 0.7979(3) 0.0371(6) Uani 1 1 d .
H12 H -0.2786 -0.0101 0.8340 0.044 Uiso 1 1 calc R
C13 C -0.16493(16) 0.0436(3) 0.8734(3) 0.0389(6) Uani 1 1 d .
H13 H -0.1548 -0.0022 0.9606 0.047 Uiso 1 1 calc R
C14 C -0.33762(15) 0.1100(3) 0.5944(3) 0.0331(6) Uani 1 1 d .
H51 H 0.390(3) 0.378(6) 0.663(3) 0.117(19) Uiso 1 1 d D
H52 H 0.395(3) 0.437(3) 0.506(4) 0.095(16) Uiso 1 1 d D
H41 H 0.5466(11) 0.189(4) 0.418(4) 0.065(12) Uiso 1 1 d D
H42 H 0.493(2) 0.267(2) 0.305(3) 0.055(10) Uiso 1 1 d D
H61 H 0.444(2) 0.033(3) 0.725(4) 0.066(12) Uiso 1 1 d D
H62 H 0.5194(12) 0.058(3) 0.657(4) 0.058(11) Uiso 1 1 d 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
O1 Mn1 O2 98.40(8) . 4_565
O1 Mn1 O3 91.66(7) . 3_556
O2 Mn1 O3 89.38(8) 4_565 3_556
O1 Mn1 O4 171.81(7) . .
O2 Mn1 O4 89.11(7) 4_565 .
O3 Mn1 O4 85.11(7) 3_556 .
O1 Mn1 O5 97.92(8) . .
O2 Mn1 O5 88.08(9) 4_565 .
O3 Mn1 O5 170.35(8) 3_556 .
O4 Mn1 O5 85.54(8) . .
O1 Mn1 O6 87.31(7) . .
O2 Mn1 O6 174.16(7) 4_565 .
O3 Mn1 O6 91.71(7) 3_556 .
O4 Mn1 O6 85.27(7) . .
O5 Mn1 O6 89.91(8) . .
C7 O1 Mn1 124.72(16) . .
C7 O2 Mn1 158.30(19) . 4_566
C14 O3 Mn1 126.98(17) . 3_556
C8 O8 C4 121.3(2) . .
C6 C1 C2 119.3(2) . .
C6 C1 C7 121.1(2) . .
C2 C1 C7 119.6(2) . .
C3 C2 C1 120.0(3) . .
C4 C3 C2 119.7(3) . .
C5 C4 C3 121.2(2) . .
C5 C4 O8 121.9(3) . .
C3 C4 O8 116.6(3) . .
C4 C5 C6 119.2(3) . .
C1 C6 C5 120.5(3) . .
O2 C7 O1 123.4(2) . .
O2 C7 C1 119.2(2) . .
O1 C7 C1 117.4(2) . .
C9 C8 C13 121.4(2) . .
C9 C8 O8 123.5(3) . .
C13 C8 O8 114.9(3) . .
C8 C9 C10 118.8(3) . .
C11 C10 C9 120.9(3) . .
C12 C11 C10 118.6(2) . .
C12 C11 C14 120.2(2) . .
C10 C11 C14 121.2(2) . .
C13 C12 C11 121.1(2) . .
C8 C13 C12 119.1(3) . .
O7 C14 O3 123.4(2) . .
O7 C14 C11 119.1(2) . .
O3 C14 C11 117.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1244(17) .
Mn1 O2 2.1306(19) 4_565
Mn1 O3 2.1666(19) 3_556
Mn1 O4 2.1925(19) .
Mn1 O5 2.218(2) .
Mn1 O6 2.2511(18) .
O1 C7 1.258(3) .
O2 C7 1.253(3) .
O2 Mn1 2.1306(19) 4_566
O3 C14 1.280(3) .
O3 Mn1 2.1666(19) 3_556
O7 C14 1.235(4) .
O8 C8 1.383(3) .
O8 C4 1.388(3) .
C1 C6 1.392(4) .
C1 C2 1.393(4) .
C1 C7 1.501(3) .
C2 C3 1.390(4) .
C3 C4 1.378(4) .
C4 C5 1.373(4) .
C5 C6 1.394(4) .
C8 C9 1.375(4) .
C8 C13 1.376(4) .
C9 C10 1.391(4) .
C10 C11 1.386(4) .
C11 C12 1.385(4) .
C11 C14 1.495(3) .
C12 C13 1.380(4) .
