#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:15:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205393.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_7205393
loop_
_publ_author_name
'Li, Bo'
'Zhang, Jingping'
'Zhang, Yan'
'Cui, Shuxin'
'Li, Wenliang'
'Wang, Yu'
'Zhang, Xiaoying'
_publ_section_title
;
 Two unique 8-quinolinato (q) based one dimensional complexes
 [FeIIMnII(q)4·(H2O)0.25]n and [MnII(q)2]n: synthesis,
 structures, and magnetism
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              418
_journal_paper_doi               10.1039/c0ce00488j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C18 H12 Mn N2 O2'
_chemical_formula_sum            'C18 H12 Mn N2 O2'
_chemical_formula_weight         343.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.9029(8)
_cell_length_b                   29.9029(8)
_cell_length_c                   6.6248(3)
_cell_measurement_reflns_used    2532
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2347
_cell_measurement_theta_min      4.3003
_cell_volume                     5923.8(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0942
_diffrn_reflns_av_sigmaI/netI    0.1310
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11367
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.31
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0363
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                1380
_reflns_number_total             2576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00488J.TXT
_cod_data_source_block           CCDC_753204
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      'I 41/a'
_cod_database_code               7205393
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
Mn1 Mn 0.239249(15) 0.267042(14) 0.00032(7) 0.02621(13) Uani 1 1 d . . .
C1 C 0.15128(12) 0.32207(10) -0.1501(4) 0.0373(9) Uani 1 1 d . . .
H1 H 0.1687 0.3295 -0.2614 0.045 Uiso 1 1 calc R . .
C2 C 0.10776(12) 0.33800(12) -0.1417(5) 0.0456(10) Uani 1 1 d . . .
H2 H 0.0967 0.3560 -0.2446 0.055 Uiso 1 1 calc R . .
C3 C 0.08147(11) 0.32705(10) 0.0175(5) 0.0443(9) Uani 1 1 d . . .
H3 H 0.0522 0.3374 0.0232 0.053 Uiso 1 1 calc R . .
C4 C 0.09839(11) 0.29996(10) 0.1748(5) 0.0338(8) Uani 1 1 d . . .
C5 C 0.07428(11) 0.28790(11) 0.3488(5) 0.0417(9) Uani 1 1 d . . .
H5 H 0.0444 0.2960 0.3617 0.050 Uiso 1 1 calc R . .
C6 C 0.09464(10) 0.26460(10) 0.4970(5) 0.0408(8) Uani 1 1 d . . .
H6 H 0.0783 0.2568 0.6112 0.049 Uiso 1 1 calc R . .
C7 C 0.13959(10) 0.25172(9) 0.4845(5) 0.0336(8) Uani 1 1 d . . .
H7 H 0.1524 0.2356 0.5900 0.040 Uiso 1 1 calc R . .
C8 C 0.16522(11) 0.26249(10) 0.3184(4) 0.0273(8) Uani 1 1 d . . .
C9 C 0.14353(11) 0.28658(10) 0.1587(4) 0.0292(8) Uani 1 1 d . . .
C10 C 0.25230(11) 0.36624(12) 0.1870(5) 0.0468(10) Uani 1 1 d . . .
H10 H 0.2345 0.3555 0.2913 0.056 Uiso 1 1 calc R . .
C11 C 0.26960(12) 0.40970(12) 0.2034(5) 0.0512(10) Uani 1 1 d . . .
H11 H 0.2627 0.4275 0.3143 0.061 Uiso 1 1 calc R . .
C12 C 0.29654(11) 0.42532(11) 0.0542(5) 0.0480(10) Uani 1 1 d . . .
H12 H 0.3085 0.4540 0.0631 0.058 Uiso 1 1 calc R . .
C13 C 0.30640(11) 0.39819(11) -0.1142(5) 0.0358(9) Uani 1 1 d . . .
C14 C 0.33471(11) 0.41080(11) -0.2717(6) 0.0456(9) Uani 1 1 d . . .
H14 H 0.3487 0.4386 -0.2695 0.055 Uiso 1 1 calc R . .
C15 C 0.34186(11) 0.38234(13) -0.4286(5) 0.0508(10) Uani 1 1 d . . .
H15 H 0.3610 0.3911 -0.5321 0.061 Uiso 1 1 calc R . .
C16 C 0.32120(11) 0.33987(11) -0.4394(5) 0.0425(9) Uani 1 1 d . . .
H16 H 0.3271 0.3212 -0.5484 0.051 Uiso 1 1 calc R . .
C17 C 0.29256(10) 0.32607(10) -0.2899(4) 0.0299(8) Uani 1 1 d . . .
C18 C 0.28616(10) 0.35531(11) -0.1209(4) 0.0280(8) Uani 1 1 d . . .
N1 N 0.16934(7) 0.29671(7) -0.0067(4) 0.0294(6) Uani 1 1 d . . .
N2 N 0.25998(7) 0.33974(8) 0.0316(3) 0.0300(6) Uani 1 1 d . . .
O1 O 0.20822(6) 0.25286(6) 0.2973(3) 0.0301(5) Uani 1 1 d . . .
O2 O 0.27136(7) 0.28707(7) -0.2905(3) 0.0311(5) Uani 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'
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
_geom_angle_publ_flag
O1 Mn1 O2 107.57(7) 13 13_554 ?
O1 Mn1 O1 72.50(8) 13 . ?
O2 Mn1 O1 111.53(7) 13_554 . ?
O1 Mn1 O2 107.34(7) 13 . ?
O2 Mn1 O2 73.06(8) 13_554 . ?
O1 Mn1 O2 175.32(8) . . ?
O1 Mn1 N2 90.49(8) 13 . ?
O2 Mn1 N2 144.84(8) 13_554 . ?
O1 Mn1 N2 102.51(8) . . ?
O2 Mn1 N2 72.82(8) . . ?
O1 Mn1 N1 142.53(8) 13 . ?
O2 Mn1 N1 98.30(8) 13_554 . ?
O1 Mn1 N1 73.00(8) . . ?
O2 Mn1 N1 105.85(8) . . ?
N2 Mn1 N1 83.06(8) . . ?
N1 C1 C2 123.3(3) . . ?
C3 C2 C1 119.5(3) . . ?
C2 C3 C4 120.3(3) . . ?
C5 C4 C9 118.6(3) . . ?
C5 C4 C3 124.6(3) . . ?
C9 C4 C3 116.7(3) . . ?
C6 C5 C4 119.8(3) . . ?
C5 C6 C7 122.1(3) . . ?
C8 C7 C6 121.1(3) . . ?
O1 C8 C7 124.9(3) . . ?
O1 C8 C9 118.0(3) . . ?
C7 C8 C9 117.0(3) . . ?
N1 C9 C4 122.3(3) . . ?
N1 C9 C8 116.4(3) . . ?
C4 C9 C8 121.2(3) . . ?
N2 C10 C11 123.6(3) . . ?
C12 C11 C10 118.8(3) . . ?
C11 C12 C13 120.1(3) . . ?
C14 C13 C12 124.2(3) . . ?
C14 C13 C18 118.7(3) . . ?
C12 C13 C18 117.1(3) . . ?
C15 C14 C13 119.8(3) . . ?
C14 C15 C16 122.1(3) . . ?
C17 C16 C15 120.4(3) . . ?
O2 C17 C16 124.1(3) . . ?
O2 C17 C18 118.3(3) . . ?
C16 C17 C18 117.6(3) . . ?
N2 C18 C13 122.1(3) . . ?
N2 C18 C17 116.6(3) . . ?
C13 C18 C17 121.2(3) . . ?
C1 N1 C9 117.9(3) . . ?
C1 N1 Mn1 127.7(2) . . ?
C9 N1 Mn1 114.5(2) . . ?
C10 N2 C18 118.3(3) . . ?
C10 N2 Mn1 126.8(2) . . ?
C18 N2 Mn1 114.65(19) . . ?
C8 O1 Mn1 134.71(16) . 13 ?
C8 O1 Mn1 117.29(16) . . ?
Mn1 O1 Mn1 107.50(8) 13 . ?
C17 O2 Mn1 136.98(17) . 13_554 ?
C17 O2 Mn1 116.01(16) . . ?
Mn1 O2 Mn1 106.94(8) 13_554 . ?
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 2.1494(19) 13 ?
Mn1 O2 2.157(2) 13_554 ?
Mn1 O1 2.2161(18) . ?
Mn1 O2 2.2342(18) . ?
Mn1 N2 2.270(2) . ?
Mn1 N1 2.272(2) . ?
C1 N1 1.330(3) . ?
C1 C2 1.387(4) . ?
C2 C3 1.356(4) . ?
C3 C4 1.414(4) . ?
C4 C5 1.407(4) . ?
C4 C9 1.412(4) . ?
C5 C6 1.349(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.379(4) . ?
C8 O1 1.325(3) . ?
C8 C9 1.435(4) . ?
C9 N1 1.374(3) . ?
C10 N2 1.319(3) . ?
C10 C11 1.403(4) . ?
C11 C12 1.358(4) . ?
C12 C13 1.411(4) . ?
C13 C14 1.396(4) . ?
C13 C18 1.419(4) . ?
C14 C15 1.360(4) . ?
C15 C16 1.414(4) . ?
C16 C17 1.372(4) . ?
C17 O2 1.327(3) . ?
C17 C18 1.433(4) . ?
C18 N2 1.360(3) . ?
O1 Mn1 2.1494(19) 13 ?
O2 Mn1 2.157(2) 13_554 ?
