#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:53:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180018 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/12/7031211.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_7031211
loop_
_publ_author_name
'Yuan, Guozan'
'Shan, Weilong'
'Liu, Bin'
'Rong, Lulu'
'Zhang, Liyan'
'Zhang, Hui'
'Wei, Xianwen'
_publ_section_title
;
 Three Mn(ii) coordination polymers with a bispyridyl-based quinolinate
 ligand: the anion-controlled tunable structural and magnetic properties.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9777
_journal_page_last               9785
_journal_paper_doi               10.1039/c4dt00877d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C40 H28 Mn N6 O2'
_chemical_formula_weight         679.62
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.177(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.073(5)
_cell_length_b                   10.287(4)
_cell_length_c                   14.362(6)
_cell_measurement_reflns_used    3964
_cell_measurement_temperature    141(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.71
_cell_volume                     1762.0(12)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7476
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_correction_T_min  0.9211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0485
_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)+(0.0477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                2151
_reflns_number_total             3964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00877d2.cif
_cod_data_source_block           d:\b1049b~1\ygz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_cell_volume        1762.1(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7031211
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 0.5000 1.0000 0.0000 0.02527(16) Uani 1 2 d S
O1 O 0.58344(15) 1.0853(2) -0.07935(14) 0.0388(5) Uani 1 1 d .
N1 N 0.66011(19) 0.8787(2) 0.04582(17) 0.0392(6) Uani 1 1 d .
C1 C 0.6358(3) 0.7430(4) 0.1738(3) 0.0707(12) Uani 1 1 d .
H1A H 0.5726 0.8026 0.1594 0.106 Uiso 1 1 calc R
H1B H 0.6870 0.7494 0.2461 0.106 Uiso 1 1 calc R
H1C H 0.6077 0.6537 0.1584 0.106 Uiso 1 1 calc R
N2 N 0.5810(2) 1.3579(3) -0.37016(18) 0.0422(6) Uani 1 1 d .
C2 C 0.6971(3) 0.7786(3) 0.1090(2) 0.0483(8) Uani 1 1 d .
N3 N 1.0877(4) 0.6466(5) -0.1572(4) 0.1141(16) Uani 1 1 d .
C3 C 0.7914(3) 0.7075(4) 0.1155(3) 0.0626(10) Uani 1 1 d .
H3B H 0.8187 0.6384 0.1632 0.075 Uiso 1 1 calc R
C4 C 0.8440(3) 0.7369(4) 0.0539(3) 0.0610(10) Uani 1 1 d .
H4A H 0.9071 0.6873 0.0583 0.073 Uiso 1 1 calc R
C5 C 0.8059(2) 0.8401(3) -0.0165(2) 0.0428(8) Uani 1 1 d .
C6 C 0.7145(2) 0.9120(3) -0.0148(2) 0.0353(7) Uani 1 1 d .
C7 C 0.6714(2) 1.0238(3) -0.07923(19) 0.0345(7) Uani 1 1 d .
C8 C 0.7232(2) 1.0598(3) -0.1436(2) 0.0354(7) Uani 1 1 d .
C9 C 0.8146(2) 0.9860(3) -0.1429(2) 0.0396(7) Uani 1 1 d .
H9A H 0.8496 1.0135 -0.1859 0.047 Uiso 1 1 calc R
C10 C 0.8560(2) 0.8769(3) -0.0843(2) 0.0421(8) Uani 1 1 d .
C11 C 0.6764(2) 1.1653(3) -0.2190(2) 0.0372(7) Uani 1 1 d .
C12 C 0.6375(3) 1.2820(3) -0.1987(2) 0.0503(9) Uani 1 1 d .
H12A H 0.6423 1.2986 -0.1320 0.060 Uiso 1 1 calc R
C13 C 0.5920(3) 1.3744(3) -0.2736(2) 0.0532(9) Uani 1 1 d .
H13A H 0.5670 1.4539 -0.2563 0.064 Uiso 1 1 calc R
C14 C 0.6183(3) 1.2449(3) -0.3901(2) 0.0469(8) Uani 1 1 d .
H14A H 0.6122 1.2301 -0.4574 0.056 Uiso 1 1 calc R
C15 C 0.6648(3) 1.1495(3) -0.3189(2) 0.0452(8) Uani 1 1 d .
H15A H 0.6895 1.0711 -0.3381 0.054 Uiso 1 1 calc R
C16 C 0.9397(3) 0.7956(4) -0.1024(2) 0.0513(9) Uani 1 1 d .
C17 C 0.9244(3) 0.6641(4) -0.1200(3) 0.0733(12) Uani 1 1 d .
H17A H 0.8634 0.6211 -0.1134 0.088 Uiso 1 1 calc R
C18 C 0.9993(4) 0.5943(5) -0.1476(4) 0.1037(17) Uani 1 1 d .
H18A H 0.9865 0.5039 -0.1603 0.124 Uiso 1 1 calc R
C19 C 1.1018(4) 0.7740(6) -0.1386(4) 0.1019(17) Uani 1 1 d .
H19A H 1.1644 0.8142 -0.1443 0.122 Uiso 1 1 calc R
C20 C 1.0321(3) 0.8511(4) -0.1118(3) 0.0701(11) Uani 1 1 d .
H20A H 1.0470 0.9413 -0.0997 0.084 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'
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 O1 180.00(7) 3_675 .
O1 Mn1 N2 90.32(9) 3_675 2_644
O1 Mn1 N2 89.68(9) . 2_644
O1 Mn1 N2 89.68(9) 3_675 4_586
O1 Mn1 N2 90.32(9) . 4_586
N2 Mn1 N2 180.0 2_644 4_586
O1 Mn1 N1 76.31(8) 3_675 3_675
O1 Mn1 N1 103.69(8) . 3_675
N2 Mn1 N1 92.94(9) 2_644 3_675
N2 Mn1 N1 87.06(9) 4_586 3_675
O1 Mn1 N1 103.69(8) 3_675 .
O1 Mn1 N1 76.31(8) . .
N2 Mn1 N1 87.06(9) 2_644 .
N2 Mn1 N1 92.94(9) 4_586 .
N1 Mn1 N1 180.0 3_675 .
C7 O1 Mn1 117.03(18) . .
C2 N1 C6 119.3(3) . .
C2 N1 Mn1 130.9(2) . .
C6 N1 Mn1 109.34(18) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C14 N2 C13 115.9(3) . .
C14 N2 Mn1 118.3(2) . 2_654
C13 N2 Mn1 125.8(2) . 2_654
N1 C2 C3 120.9(3) . .
N1 C2 C1 118.4(3) . .
C3 C2 C1 120.7(3) . .
C18 N3 C19 115.5(4) . .
C4 C3 C2 120.4(3) . .
C4 C3 H3B 119.8 . .
C2 C3 H3B 119.8 . .
C3 C4 C5 120.7(3) . .
C3 C4 H4A 119.6 . .
C5 C4 H4A 119.6 . .
C4 C5 C6 115.7(3) . .
C4 C5 C10 124.3(3) . .
C6 C5 C10 120.0(3) . .
N1 C6 C5 122.7(3) . .
N1 C6 C7 116.0(2) . .
C5 C6 C7 121.2(3) . .
O1 C7 C8 122.1(3) . .
O1 C7 C6 119.9(2) . .
C8 C7 C6 117.9(2) . .
C7 C8 C9 119.3(3) . .
C7 C8 C11 120.8(2) . .
C9 C8 C11 119.6(3) . .
C10 C9 C8 124.3(3) . .
C10 C9 H9A 117.9 . .
C8 C9 H9A 117.9 . .
C9 C10 C5 117.3(3) . .
C9 C10 C16 119.2(3) . .
C5 C10 C16 123.1(3) . .
C12 C11 C15 115.3(3) . .
C12 C11 C8 124.1(3) . .
C15 C11 C8 120.6(3) . .
C13 C12 C11 121.0(3) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
N2 C13 C12 123.2(3) . .
N2 C13 H13A 118.4 . .
C12 C13 H13A 118.4 . .
N2 C14 C15 123.7(3) . .
N2 C14 H14A 118.2 . .
C15 C14 H14A 118.2 . .
C14 C15 C11 121.0(3) . .
C14 C15 H15A 119.5 . .
C11 C15 H15A 119.5 . .
C17 C16 C20 116.8(3) . .
C17 C16 C10 121.7(3) . .
C20 C16 C10 121.2(3) . .
C16 C17 C18 119.5(4) . .
C16 C17 H17A 120.3 . .
C18 C17 H17A 120.3 . .
N3 C18 C17 124.1(5) . .
N3 C18 H18A 117.9 . .
C17 C18 H18A 117.9 . .
N3 C19 C20 124.6(5) . .
N3 C19 H19A 117.7 . .
C20 C19 H19A 117.7 . .
C19 C20 C16 119.4(4) . .
C19 C20 H20A 120.3 . .
C16 C20 H20A 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.0681(19) 3_675
Mn1 O1 2.0681(19) .
Mn1 N2 2.262(2) 2_644
Mn1 N2 2.262(2) 4_586
Mn1 N1 2.290(2) 3_675
Mn1 N1 2.290(2) .
O1 C7 1.311(3) .
N1 C2 1.326(4) .
N1 C6 1.374(3) .
C1 C2 1.502(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
N2 C14 1.336(4) .
N2 C13 1.345(4) .
N2 Mn1 2.262(2) 2_654
C2 C3 1.403(4) .
N3 C18 1.331(5) .
N3 C19 1.334(6) .
C3 C4 1.357(4) .
C3 H3B 0.9500 .
C4 C5 1.409(4) .
C4 H4A 0.9500 .
C5 C6 1.414(4) .
C5 C10 1.429(4) .
C6 C7 1.439(4) .
C7 C8 1.400(4) .
C8 C9 1.412(4) .
C8 C11 1.478(4) .
C9 C10 1.374(4) .
C9 H9A 0.9500 .
C10 C16 1.482(4) .
C11 C12 1.380(4) .
C11 C15 1.389(4) .
C12 C13 1.376(4) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 C15 1.367(4) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C17 1.376(5) .
C16 C20 1.392(5) .
C17 C18 1.396(5) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C20 1.377(5) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
