#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180381 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205071.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_7205071
loop_
_publ_author_name
'Ji, Chang-Chun'
'Li, Jing'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Solvothermal synthesis, structures and physical properties of four new
 complexes constructed from multi-variant tricarboxylate ligand and
 pyridyl-based ligands
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              459
_journal_paper_doi               10.1039/c003986a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C20 H14 Mn N O7'
_chemical_formula_sum            'C20 H14 Mn N O7'
_chemical_formula_weight         435.26
_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                94.652(7)
_cell_angle_beta                 99.553(7)
_cell_angle_gamma                96.088(8)
_cell_formula_units_Z            2
_cell_length_a                   6.940(3)
_cell_length_b                   9.896(4)
_cell_length_c                   13.149(5)
_cell_measurement_reflns_used    703
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.2915
_cell_measurement_theta_min      2.482
_cell_volume                     881.0(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.1332
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4785
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3375
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0616
_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)+(0.0062P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                2063
_reflns_number_total             3375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C003986A.TXT
_cod_data_source_block           80627cm
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205071
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 0.8622(9) 0.2979(5) -0.1149(4) 0.0372(14) Uani 1 1 d . . .
C2 C 0.8373(8) 0.3348(5) -0.0053(4) 0.0299(13) Uani 1 1 d . . .
C3 C 0.7493(8) 0.4466(5) 0.0228(3) 0.0356(14) Uani 1 1 d . . .
H3 H 0.7020 0.5020 -0.0272 0.043 Uiso 1 1 calc R . .
C4 C 0.9069(8) 0.2536(5) 0.0689(4) 0.0371(14) Uani 1 1 d . . .
H4 H 0.9657 0.1774 0.0501 0.045 Uiso 1 1 calc R . .
C5 C 0.8902(7) 0.2844(5) 0.1714(3) 0.0327(13) Uani 1 1 d . . .
H5 H 0.9398 0.2294 0.2211 0.039 Uiso 1 1 calc R . .
C6 C 0.7303(8) 0.4776(4) 0.1253(3) 0.0326(14) Uani 1 1 d . . .
H6 H 0.6700 0.5534 0.1434 0.039 Uiso 1 1 calc R . .
C7 C 0.8005(7) 0.3965(4) 0.2009(3) 0.0263(12) Uani 1 1 d . . .
C8 C 0.7800(7) 0.4279(4) 0.3105(3) 0.0253(12) Uani 1 1 d . . .
C9 C 0.7894(7) 0.5601(4) 0.3554(3) 0.0265(12) Uani 1 1 d . . .
H9 H 0.8098 0.6320 0.3155 0.032 Uiso 1 1 calc R . .
C10 C 0.7695(7) 0.5898(4) 0.4585(3) 0.0226(12) Uani 1 1 d . . .
C11 C 0.7731(7) 0.7315(5) 0.5057(4) 0.0288(12) Uani 1 1 d . . .
C12 C 0.7401(7) 0.4817(4) 0.5177(3) 0.0230(12) Uani 1 1 d . . .
H12 H 0.7297 0.4994 0.5870 0.028 Uiso 1 1 calc R . .
C13 C 0.7501(7) 0.3220(4) 0.3720(3) 0.0260(12) Uani 1 1 d . . .
H13 H 0.7459 0.2321 0.3441 0.031 Uiso 1 1 calc R . .
C14 C 0.4798(8) 1.0601(5) 0.7745(4) 0.0354(14) Uani 1 1 d . . .
H14 H 0.4286 1.1182 0.7277 0.043 Uiso 1 1 calc R . .
C15 C 0.6497(8) 0.8815(5) 0.8098(4) 0.0441(16) Uani 1 1 d . . .
H15 H 0.7197 0.8126 0.7883 0.053 Uiso 1 1 calc R . .
C16 C 0.6173(8) 0.8911(5) 0.9103(4) 0.0472(17) Uani 1 1 d . . .
H16 H 0.6645 0.8291 0.9549 0.057 Uiso 1 1 calc R . .
C17 C 0.4421(8) 1.0758(5) 0.8741(4) 0.0358(14) Uani 1 1 d . . .
H17 H 0.3672 1.1430 0.8932 0.043 Uiso 1 1 calc R . .
C18 C 0.5162(7) 0.9913(5) 0.9451(3) 0.0270(12) Uani 1 1 d . . .
C19 C 0.7262(7) 0.3486(4) 0.4746(3) 0.0222(11) Uani 1 1 d . . .
C20 C 0.6905(7) 0.2322(5) 0.5390(4) 0.0252(12) Uani 1 1 d . . .
Mn1 Mn 0.68649(12) 0.95789(7) 0.59005(5) 0.0263(2) Uani 1 1 d U . .
N1 N 0.5854(6) 0.9665(4) 0.7418(3) 0.0261(10) Uani 1 1 d . . .
O1 O 0.9593(6) 0.2118(4) -0.1407(3) 0.0515(11) Uani 1 1 d . . .
O2 O 0.7621(6) 0.3721(3) -0.1796(2) 0.0512(11) Uani 1 1 d . . .
H2A H 0.7796 0.3476 -0.2405 0.077 Uiso 1 1 d R . .
O3 O 0.7413(5) 0.7489(3) 0.5972(2) 0.0325(9) Uani 1 1 d . . .
O4 O 0.7910(5) 0.8319(3) 0.4525(2) 0.0339(9) Uani 1 1 d U . .
O5 O 0.6351(5) 0.1128(3) 0.4903(2) 0.0300(9) Uani 1 1 d . . .
O6 O 0.7133(6) 0.2528(3) 0.6335(2) 0.0472(11) Uani 1 1 d . . .
O7 O 0.9828(5) 1.0410(3) 0.6716(2) 0.0387(10) Uani 1 1 d . . .
H7C H 0.9568 1.0476 0.7326 0.046 Uiso 1 1 d R . .
H7A H 1.0222 1.1248 0.6690 0.046 Uiso 1 1 d 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'
Mn Mn 0.3368 0.7283 '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'
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 C1 O2 124.5(5) . . ?
O1 C1 C2 124.4(5) . . ?
O2 C1 C2 111.1(5) . . ?
C4 C2 C3 119.5(4) . . ?
C4 C2 C1 118.2(5) . . ?
C3 C2 C1 122.3(5) . . ?
C2 C3 C6 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C6 C3 H3 119.8 . . ?
C2 C4 C5 120.4(5) . . ?
C2 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C7 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C7 C5 H5 119.6 . . ?
C7 C6 C3 120.5(4) . . ?
C7 C6 H6 119.7 . . ?
C3 C6 H6 119.7 . . ?
C6 C7 C5 118.3(4) . . ?
C6 C7 C8 121.1(4) . . ?
C5 C7 C8 120.6(4) . . ?
C9 C8 C13 117.7(4) . . ?
C9 C8 C7 122.3(4) . . ?
C13 C8 C7 119.9(4) . . ?
C8 C9 C10 122.4(4) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C12 C10 C9 118.3(4) . . ?
C12 C10 C11 119.2(4) . . ?
C9 C10 C11 122.4(4) . . ?
O3 C11 O4 120.7(4) . . ?
O3 C11 C10 118.3(4) . . ?
O4 C11 C10 120.7(4) . . ?
C19 C12 C10 120.6(4) . . ?
C19 C12 H12 119.7 . . ?
C10 C12 H12 119.7 . . ?
C19 C13 C8 121.1(4) . . ?
C19 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
N1 C14 C17 123.6(4) . . ?
N1 C14 H14 118.2 . . ?
C17 C14 H14 118.2 . . ?
N1 C15 C16 122.9(5) . . ?
N1 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C18 C16 C15 120.4(5) . . ?
C18 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C14 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C14 C17 H17 120.3 . . ?
C16 C18 C17 117.0(4) . . ?
C16 C18 C18 122.2(5) . 2_677 ?
C17 C18 C18 120.8(5) . 2_677 ?
C12 C19 C13 119.7(4) . . ?
C12 C19 C20 120.1(4) . . ?
C13 C19 C20 120.1(4) . . ?
O6 C20 O5 122.4(4) . . ?
O6 C20 C19 120.4(4) . . ?
O5 C20 C19 117.1(4) . . ?
O5 Mn1 O3 144.66(11) 1_565 . ?
O5 Mn1 O7 98.87(12) 1_565 . ?
O3 Mn1 O7 93.97(12) . . ?
O5 Mn1 N1 120.58(13) 1_565 . ?
O3 Mn1 N1 92.35(12) . . ?
O7 Mn1 N1 88.69(13) . . ?
O5 Mn1 O5 78.77(12) 1_565 2_666 ?
O3 Mn1 O5 90.37(12) . 2_666 ?
O7 Mn1 O5 175.10(12) . 2_666 ?
N1 Mn1 O5 88.85(13) . 2_666 ?
O5 Mn1 O4 87.95(11) 1_565 . ?
O3 Mn1 O4 57.91(10) . . ?
O7 Mn1 O4 96.03(12) . . ?
N1 Mn1 O4 150.08(12) . . ?
O5 Mn1 O4 88.21(12) 2_666 . ?
C14 N1 C15 116.6(4) . . ?
C14 N1 Mn1 124.4(3) . . ?
C15 N1 Mn1 118.6(3) . . ?
C1 O2 H2A 107.9 . . ?
C11 O3 Mn1 95.4(3) . . ?
C11 O4 Mn1 85.2(3) . . ?
C20 O5 Mn1 111.2(3) . 1_545 ?
C20 O5 Mn1 122.8(3) . 2_666 ?
Mn1 O5 Mn1 101.23(12) 1_545 2_666 ?
Mn1 O7 H7C 97.5 . . ?
Mn1 O7 H7A 118.7 . . ?
H7C O7 H7A 97.9 . . ?
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
C1 O1 1.202(6) . ?
C1 O2 1.327(6) . ?
C1 C2 1.500(6) . ?
C2 C4 1.372(6) . ?
C2 C3 1.373(6) . ?
C3 C6 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9300 . ?
C5 C7 1.387(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.483(5) . ?
C8 C9 1.382(5) . ?
C8 C13 1.393(5) . ?
C9 C10 1.397(5) . ?
C9 H9 0.9300 . ?
C10 C12 1.390(5) . ?
C10 C11 1.482(6) . ?
C11 O3 1.260(5) . ?
C11 O4 1.267(5) . ?
C12 C19 1.379(5) . ?
C12 H12 0.9300 . ?
C13 C19 1.393(5) . ?
C13 H13 0.9300 . ?
C14 N1 1.328(5) . ?
C14 C17 1.377(5) . ?
C14 H14 0.9300 . ?
C15 N1 1.333(5) . ?
C15 C16 1.375(6) . ?
C15 H15 0.9300 . ?
C16 C18 1.365(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(6) . ?
C17 H17 0.9300 . ?
C18 C18 1.496(8) 2_677 ?
C19 C20 1.508(5) . ?
C20 O6 1.223(5) . ?
C20 O5 1.286(5) . ?
Mn1 O5 2.118(3) 1_565 ?
Mn1 O3 2.149(3) . ?
Mn1 O7 2.196(3) . ?
Mn1 N1 2.221(3) . ?
Mn1 O5 2.314(4) 2_666 ?
Mn1 O4 2.369(3) . ?
O2 H2A 0.8500 . ?
O5 Mn1 2.118(3) 1_545 ?
O5 Mn1 2.314(4) 2_666 ?
O7 H7C 0.8499 . ?
O7 H7A 0.8500 . ?
