#------------------------------------------------------------------------------
#$Date: 2021-06-08 12:38:01 +0300 (Tue, 08 Jun 2021) $
#$Revision: 266265 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563225.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_1563225
loop_
_publ_author_name
'Deka, Himangshu'
'Sarma, Rupam'
'Kumari, Satchi'
'Khare, Alika'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Different geometrical arrangements in carboxylate coordination polymers
 of flexible dicarboxylic acid
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1726
_journal_page_last               1734
_journal_paper_doi               10.1016/j.jssc.2011.05.004
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'C14 H16 Mn O9'
_chemical_formula_weight         383.21
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                87.754(3)
_cell_angle_beta                 89.692(3)
_cell_angle_gamma                84.740(3)
_cell_formula_units_Z            2
_cell_length_a                   4.7577(2)
_cell_length_b                   5.8248(3)
_cell_length_c                   26.9737(13)
_cell_measurement_reflns_used    5080
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.02
_cell_volume                     743.79(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7186
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0433
_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)+(0.0388P)²+2.3082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                2422
_reflns_number_total             2686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1726.cif
_cod_data_source_block           mn27dia_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      ' P-1'
_cod_database_code               1563225
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
C1 C 0.8389(9) 0.7126(7) 0.09586(15) 0.0238(9) Uani 1 1 d . . .
C2 C 0.6619(9) 0.6966(8) 0.14236(15) 0.0275(9) Uani 1 1 d . . .
H2A H 0.5583 0.5609 0.1418 0.033 Uiso 1 1 calc R . .
H2B H 0.7838 0.6815 0.1712 0.033 Uiso 1 1 calc R . .
C3 C 0.2977(9) 0.9108(8) 0.18672(15) 0.0253(9) Uani 1 1 d . . .
C4 C 0.2935(9) 0.7452(8) 0.22403(15) 0.0269(9) Uani 1 1 d . . .
H4 H 0.4168 0.6120 0.2231 0.032 Uiso 1 1 calc R . .
C5 C 0.1006(9) 0.7769(7) 0.26424(15) 0.0230(9) Uani 1 1 d . . .
C6 C -0.0858(9) 0.9784(8) 0.26495(15) 0.0259(9) Uani 1 1 d . . .
C7 C -0.0725(10) 1.1469(8) 0.22592(17) 0.0337(11) Uani 1 1 d . . .
H7 H -0.1931 1.2818 0.2263 0.040 Uiso 1 1 calc R . .
C8 C 0.1145(10) 1.1144(8) 0.18773(16) 0.0323(10) Uani 1 1 d . . .
H8A H 0.1208 1.2268 0.1624 0.039 Uiso 1 1 calc R . .
C9 C -0.2840(10) 1.0046(8) 0.30476(16) 0.0312(10) Uani 1 1 d . . .
H9A H -0.4109 1.1357 0.3053 0.037 Uiso 1 1 calc R . .
C10 C -0.2892(9) 0.8396(8) 0.34188(16) 0.0270(9) Uani 1 1 d . . .
H10 H -0.4199 0.8583 0.3675 0.032 Uiso 1 1 calc R . .
C11 C -0.0976(9) 0.6410(8) 0.34156(15) 0.0246(9) Uani 1 1 d . . .
C12 C 0.0941(9) 0.6071(8) 0.30383(16) 0.0279(10) Uani 1 1 d . . .
H12 H 0.2190 0.4746 0.3040 0.033 Uiso 1 1 calc R . .
C13 C 0.0850(9) 0.3022(8) 0.38916(16) 0.0264(9) Uani 1 1 d . . .
H13A H 0.2627 0.3592 0.3980 0.032 Uiso 1 1 calc R . .
H13B H 0.1133 0.2171 0.3591 0.032 Uiso 1 1 calc R . .
C14 C -0.0132(8) 0.1458(7) 0.43084(14) 0.0206(8) Uani 1 1 d . . .
H3A H -0.302(14) -0.433(12) 0.464(2) 0.06(2) Uiso 1 1 d . . .
H8B H 1.245(15) 0.640(13) 0.036(3) 0.07(2) Uiso 1 1 d . . .
H9B H 1.372(14) 1.082(12) 0.070(2) 0.06(2) Uiso 1 1 d . . .
Mn1 Mn -0.5000 0.0000 0.5000 0.0194(2) Uani 1 2 d S . .
Mn2 Mn 1.0000 1.0000 0.0000 0.0233(3) Uani 1 2 d S . .
O1 O 0.7649(6) 0.8685(6) 0.06340(11) 0.0302(7) Uani 1 1 d . . .
O2 O 1.0481(7) 0.5673(6) 0.09313(11) 0.0334(8) Uani 1 1 d . . .
O3 O -0.2620(7) -0.3203(6) 0.47942(13) 0.0323(7) Uani 1 1 d . . .
H3 H -0.1078 -0.2919 0.4682 0.048 Uiso 1 1 calc R . .
O4 O -0.8414(6) -0.0222(5) 0.44435(10) 0.0250(6) Uani 1 1 d . . .
O5 O -0.2565(6) 0.1911(5) 0.44808(11) 0.0265(7) Uani 1 1 d . . .
O6 O -0.1248(7) 0.4900(6) 0.38129(11) 0.0349(8) Uani 1 1 d . . .
O7 O 0.4693(6) 0.8973(6) 0.14570(11) 0.0304(7) Uani 1 1 d . . .
O8 O 1.2679(7) 0.6845(6) 0.00411(14) 0.0340(8) Uani 1 1 d . . .
H8 H 1.4321 0.7120 -0.0006 0.051 Uiso 1 1 calc R . .
O9 O 1.2689(7) 1.1616(6) 0.05207(12) 0.0309(7) Uani 1 1 d . . .
H9 H 1.1750 1.2656 0.0659 0.046 Uiso 1 1 calc R . .
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
O2 C1 O1 125.7(4) . .
O2 C1 C2 116.0(4) . .
O1 C1 C2 118.2(4) . .
O7 C2 C1 110.2(3) . .
C4 C3 O7 125.2(4) . .
C4 C3 C8 120.7(4) . .
O7 C3 C8 114.0(4) . .
C3 C4 C5 120.0(4) . .
C6 C5 C4 119.4(4) . .
C6 C5 C12 119.6(4) . .
C4 C5 C12 121.0(4) . .
C5 C6 C7 118.9(4) . .
C5 C6 C9 118.7(4) . .
C7 C6 C9 122.4(4) . .
C8 C7 C6 121.0(4) . .
C7 C8 C3 120.0(4) . .
C10 C9 C6 120.8(4) . .
C9 C10 C11 120.2(4) . .
C12 C11 O6 124.8(4) . .
C12 C11 C10 121.1(4) . .
O6 C11 C10 114.1(4) . .
C11 C12 C5 119.5(4) . .
O6 C13 C14 108.4(3) . .
O5 C14 O4 125.9(4) . 1_655
O5 C14 C13 118.0(4) . .
O4 C14 C13 116.1(3) 1_655 .
O5 Mn1 O5 180.000(1) . 2_456
O5 Mn1 O3 90.05(12) . .
O5 Mn1 O3 89.95(12) 2_456 .
O5 Mn1 O3 89.95(12) . 2_456
O5 Mn1 O3 90.05(12) 2_456 2_456
O3 Mn1 O3 180.00(17) . 2_456
O5 Mn1 O4 88.11(11) . 2_456
O5 Mn1 O4 91.89(11) 2_456 2_456
O3 Mn1 O4 85.39(12) . 2_456
O3 Mn1 O4 94.61(12) 2_456 2_456
O5 Mn1 O4 91.89(11) . .
O5 Mn1 O4 88.11(11) 2_456 .
O3 Mn1 O4 94.61(12) . .
O3 Mn1 O4 85.39(12) 2_456 .
O4 Mn1 O4 180.000(1) 2_456 .
O8 Mn2 O8 180.0(2) 2_775 .
O8 Mn2 O1 88.10(12) 2_775 2_775
O8 Mn2 O1 91.90(12) . 2_775
O8 Mn2 O1 91.90(12) 2_775 .
O8 Mn2 O1 88.10(12) . .
O1 Mn2 O1 180.00(10) 2_775 .
O8 Mn2 O9 91.65(13) 2_775 2_775
O8 Mn2 O9 88.35(13) . 2_775
O1 Mn2 O9 88.96(12) 2_775 2_775
O1 Mn2 O9 91.04(12) . 2_775
O8 Mn2 O9 88.35(13) 2_775 .
O8 Mn2 O9 91.65(13) . .
O1 Mn2 O9 91.04(12) 2_775 .
O1 Mn2 O9 88.96(12) . .
O9 Mn2 O9 180.00(13) 2_775 .
C1 O1 Mn2 130.0(3) . .
C14 O4 Mn1 123.8(3) 1_455 .
C14 O5 Mn1 131.0(3) . .
C11 O6 C13 119.0(3) . .
C3 O7 C2 117.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.250(5) .
C1 O1 1.264(5) .
C1 C2 1.512(6) .
C2 O7 1.423(5) .
C3 C4 1.368(6) .
C3 O7 1.372(5) .
C3 C8 1.407(6) .
C4 C5 1.424(6) .
C5 C6 1.405(6) .
C5 C12 1.429(6) .
C6 C7 1.416(6) .
C6 C9 1.429(6) .
C7 C8 1.365(6) .
C9 C10 1.362(6) .
C10 C11 1.406(6) .
C11 C12 1.371(6) .
C11 O6 1.373(5) .
C13 O6 1.422(5) .
C13 C14 1.518(6) .
C14 O5 1.254(5) .
C14 O4 1.260(5) 1_655
Mn1 O5 2.154(3) .
Mn1 O5 2.154(3) 2_456
Mn1 O3 2.181(3) .
Mn1 O3 2.181(3) 2_456
Mn1 O4 2.233(3) 2_456
Mn1 O4 2.233(3) .
Mn2 O8 2.138(3) 2_775
Mn2 O8 2.138(3) .
Mn2 O1 2.190(3) 2_775
Mn2 O1 2.190(3) .
Mn2 O9 2.200(3) 2_775
Mn2 O9 2.200(3) .
O4 C14 1.260(5) 1_455
