#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:07:58 +0100 (vie 25 de mar de 2016) $
#$Revision: 180004 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/98/7029866.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_7029866
loop_
_publ_author_name
'Gong, Yun'
'Zhang, Miao Miao'
'Qin, Jian Bo'
'Li, Jian'
'Meng, Jiang Ping'
'Lin, Jian Hua'
_publ_section_title
;
 Metal(ii) complexes synthesized based on quinoline-2,3-dicarboxylate as
 electrocatalysts for the degradation of methyl orange.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8454
_journal_page_last               8460
_journal_paper_doi               10.1039/c3dt53505c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C23 H17 Mn N3 O6'
_chemical_formula_weight         486.34
_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                84.281(4)
_cell_angle_beta                 89.806(4)
_cell_angle_gamma                70.891(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6099(3)
_cell_length_b                   10.4281(5)
_cell_length_c                   13.6427(7)
_cell_measurement_reflns_used    4291
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7909
_cell_measurement_theta_min      2.4286
_cell_volume                     1017.40(9)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Oxford XCalibur Eos'
_diffrn_measurement_method       '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  0.0272
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8095
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.773
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0554
_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)+(0.1254P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                2604
_reflns_number_total             3449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53505c2.cif
_cod_data_source_block           20101121
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7029866--7029867.cif.
;
_cod_original_cell_volume        1017.40(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029866
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
Mn1 Mn 0.59474(8) 0.75521(6) 0.76149(4) 0.0274(3) Uani 1 1 d .
N2 N 0.6675(5) 0.8917(4) 0.8613(3) 0.0350(9) Uani 1 1 d .
O3 O 0.3021(4) 0.8374(3) 0.7868(2) 0.0452(8) Uani 1 1 d .
O1 O -0.1273(4) 0.6687(3) 0.7166(2) 0.0370(7) Uani 1 1 d .
O5 O 0.5489(5) 0.9106(5) 0.6371(3) 0.0839(11) Uani 1 1 d D
N3 N 0.4555(4) 0.6137(3) 0.6951(2) 0.0283(8) Uani 1 1 d .
N1 N 0.6840(5) 0.6303(4) 0.9118(3) 0.0326(8) Uani 1 1 d .
C13 C 0.5335(5) 0.4895(4) 0.6601(3) 0.0295(9) Uani 1 1 d .
O2 O -0.1394(4) 0.7326(4) 0.5562(2) 0.0578(10) Uani 1 1 d .
O4 O 0.0449(4) 0.8898(4) 0.6908(3) 0.0642(11) Uani 1 1 d .
C6 C 0.7200(5) 0.8378(4) 0.9549(3) 0.0307(10) Uani 1 1 d .
C5 C 0.7306(5) 0.6988(4) 0.9817(3) 0.0307(10) Uani 1 1 d .
C14 C 0.7261(5) 0.4199(5) 0.6746(3) 0.0370(10) Uani 1 1 d .
H14 H 0.8000 0.4597 0.7063 0.044 Uiso 1 1 calc R
C11 C 0.7083(7) 1.0981(5) 0.9009(4) 0.0534(13) Uani 1 1 d .
H11 H 0.7051 1.1864 0.8797 0.064 Uiso 1 1 calc R
C18 C 0.4241(6) 0.4283(5) 0.6108(3) 0.0344(10) Uani 1 1 d .
C7 C 0.7658(6) 0.9113(5) 1.0260(3) 0.0413(11) Uani 1 1 d .
C23 C -0.0541(5) 0.6820(5) 0.6348(3) 0.0349(10) Uani 1 1 d .
C21 C 0.2733(5) 0.6755(4) 0.6846(3) 0.0288(9) Uani 1 1 d .
C20 C 0.1554(5) 0.6180(5) 0.6361(3) 0.0303(10) Uani 1 1 d .
C1 C 0.6999(6) 0.5004(5) 0.9367(4) 0.0415(11) Uani 1 1 d .
H1 H 0.6651 0.4537 0.8899 0.050 Uiso 1 1 calc R
C19 C 0.2316(6) 0.4977(5) 0.5991(3) 0.0355(10) Uani 1 1 d .
H19 H 0.1568 0.4604 0.5658 0.043 Uiso 1 1 calc R
C9 C 0.8350(7) 0.7171(6) 1.1480(4) 0.0538(14) Uani 1 1 d .
H9 H 0.8733 0.6775 1.2118 0.065 Uiso 1 1 calc R
C12 C 0.6653(7) 1.0189(5) 0.8356(4) 0.0469(12) Uani 1 1 d .
H12 H 0.6333 1.0561 0.7707 0.056 Uiso 1 1 calc R
C17 C 0.5111(7) 0.2987(5) 0.5766(4) 0.0471(12) Uani 1 1 d .
H17 H 0.4407 0.2580 0.5431 0.057 Uiso 1 1 calc R
C22 C 0.1980(6) 0.8124(5) 0.7240(4) 0.0388(11) Uani 1 1 d .
C15 C 0.8033(6) 0.2962(5) 0.6429(4) 0.0476(12) Uani 1 1 d .
H15 H 0.9299 0.2508 0.6543 0.057 Uiso 1 1 calc R
C4 C 0.7928(5) 0.6358(5) 1.0771(3) 0.0369(11) Uani 1 1 d .
C8 C 0.8202(7) 0.8474(6) 1.1237(4) 0.0496(13) Uani 1 1 d .
H8 H 0.8459 0.8975 1.1712 0.059 Uiso 1 1 calc R
C3 C 0.8117(6) 0.4990(5) 1.0980(4) 0.0474(13) Uani 1 1 d .
H3 H 0.8562 0.4539 1.1597 0.057 Uiso 1 1 calc R
C10 C 0.7553(7) 1.0466(5) 0.9961(4) 0.0511(13) Uani 1 1 d .
H10 H 0.7803 1.1003 1.0410 0.061 Uiso 1 1 calc R
C2 C 0.7648(7) 0.4307(5) 1.0275(4) 0.0482(12) Uani 1 1 d .
H2 H 0.7765 0.3390 1.0406 0.058 Uiso 1 1 calc R
C16 C 0.6966(7) 0.2340(6) 0.5927(4) 0.0528(13) Uani 1 1 d .
H16 H 0.7530 0.1489 0.5706 0.063 Uiso 1 1 calc R
O6 O 0.8024(5) 0.9581(5) 0.4351(3) 0.0839(11) Uani 1 1 d D
H6A H 0.786(5) 0.899(4) 0.381(3) 0.040(6) Uiso 1 1 d D
H6B H 0.667(3) 1.017(3) 0.435(3) 0.040(6) Uiso 1 1 d D
H5B H 0.466(4) 0.988(3) 0.622(3) 0.040(6) Uiso 1 1 d D
H5A H 0.656(3) 0.889(4) 0.603(3) 0.040(6) 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 O3 171.90(11) 1_655 .
O1 Mn1 O5 88.69(13) 1_655 .
O3 Mn1 O5 87.24(14) . .
O1 Mn1 N2 93.88(12) 1_655 .
O3 Mn1 N2 93.19(12) . .
O5 Mn1 N2 91.08(17) . .
O1 Mn1 N1 88.09(11) 1_655 .
O3 Mn1 N1 97.76(12) . .
O5 Mn1 N1 163.48(17) . .
N2 Mn1 N1 72.98(13) . .
O1 Mn1 N3 100.46(12) 1_655 .
O3 Mn1 N3 73.28(12) . .
O5 Mn1 N3 98.73(17) . .
N2 Mn1 N3 162.74(12) . .
N1 Mn1 N3 97.79(12) . .
C12 N2 C6 117.7(4) . .
C12 N2 Mn1 125.9(3) . .
C6 N2 Mn1 116.3(3) . .
C22 O3 Mn1 114.6(3) . .
C23 O1 Mn1 130.8(3) . 1_455
Mn1 O5 H5B 134(3) . .
Mn1 O5 H5A 107(2) . .
H5B O5 H5A 118(3) . .
C21 N3 C13 119.2(3) . .
C21 N3 Mn1 110.2(3) . .
C13 N3 Mn1 130.3(2) . .
C1 N1 C5 117.4(4) . .
C1 N1 Mn1 127.9(3) . .
C5 N1 Mn1 114.7(3) . .
N3 C13 C14 119.8(4) . .
N3 C13 C18 121.2(3) . .
C14 C13 C18 119.0(4) . .
N2 C6 C7 122.8(4) . .
N2 C6 C5 117.9(4) . .
C7 C6 C5 119.2(4) . .
N1 C5 C4 121.8(4) . .
N1 C5 C6 118.1(4) . .
C4 C5 C6 120.1(4) . .
C15 C14 C13 120.3(4) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C10 C11 C12 119.8(5) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C19 C18 C13 118.2(4) . .
C19 C18 C17 122.7(4) . .
C13 C18 C17 119.1(4) . .
C10 C7 C6 117.2(4) . .
C10 C7 C8 123.1(4) . .
C6 C7 C8 119.7(4) . .
O2 C23 O1 125.5(4) . .
O2 C23 C20 119.7(4) . .
O1 C23 C20 114.6(3) . .
N3 C21 C20 122.1(4) . .
N3 C21 C22 116.1(4) . .
C20 C21 C22 121.7(3) . .
C19 C20 C21 119.1(4) . .
C19 C20 C23 119.4(4) . .
C21 C20 C23 121.3(4) . .
N1 C1 C2 124.2(5) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C20 C19 C18 120.2(4) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C8 C9 C4 121.5(5) . .
C8 C9 H9 119.3 . .
C4 C9 H9 119.3 . .
N2 C12 C11 123.0(5) . .
N2 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
C16 C17 C18 120.3(4) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
O4 C22 O3 126.7(4) . .
O4 C22 C21 117.4(4) . .
O3 C22 C21 115.9(4) . .
C14 C15 C16 121.5(4) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C3 C4 C5 118.1(4) . .
C3 C4 C9 123.6(4) . .
C5 C4 C9 118.3(4) . .
C9 C8 C7 121.1(5) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C2 C3 C4 119.8(4) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C11 C10 C7 119.3(5) . .
C11 C10 H10 120.4 . .
C7 C10 H10 120.4 . .
C3 C2 C1 118.6(5) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C17 C16 C15 119.8(5) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
H6A O6 H6B 96(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.125(3) 1_655
Mn1 O3 2.149(3) .
Mn1 O5 2.171(4) .
Mn1 N2 2.257(4) .
Mn1 N1 2.293(3) .
Mn1 N3 2.327(3) .
N2 C12 1.332(6) .
N2 C6 1.349(5) .
O3 C22 1.270(5) .
O1 C23 1.261(5) .
O1 Mn1 2.125(3) 1_455
O5 H5B 0.851(18) .
O5 H5A 0.911(18) .
N3 C21 1.325(5) .
N3 C13 1.370(5) .
N1 C1 1.329(6) .
N1 C5 1.360(5) .
C13 C14 1.411(5) .
C13 C18 1.411(6) .
O2 C23 1.232(5) .
O4 C22 1.237(5) .
C6 C7 1.406(6) .
C6 C5 1.435(6) .
C5 C4 1.408(6) .
C14 C15 1.345(6) .
C14 H14 0.9300 .
C11 C10 1.357(7) .
C11 C12 1.381(7) .
C11 H11 0.9300 .
C18 C19 1.407(5) .
C18 C17 1.421(6) .
C7 C10 1.406(7) .
C7 C8 1.427(7) .
C23 C20 1.513(5) .
C21 C20 1.426(6) .
C21 C22 1.507(6) .
C20 C19 1.347(6) .
C1 C2 1.378(6) .
C1 H1 0.9300 .
C19 H19 0.9300 .
C9 C8 1.335(7) .
C9 C4 1.449(7) .
C9 H9 0.9300 .
C12 H12 0.9300 .
C17 C16 1.358(6) .
C17 H17 0.9300 .
C15 C16 1.410(7) .
C15 H15 0.9300 .
C4 C3 1.386(7) .
C8 H8 0.9300 .
C3 C2 1.365(7) .
C3 H3 0.9300 .
C10 H10 0.9300 .
C2 H2 0.9300 .
C16 H16 0.9300 .
O6 H6A 1.039(18) .
O6 H6B 1.009(18) .
