#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:00:27 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/81/7238137.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_7238137
loop_
_publ_author_name
'Zou, Ru-Qiang'
'Liu, Chun-Sen'
'Shi, Xue-Song'
'Bu, Xian-He'
'Ribas, Joan'
_publ_section_title
;
 Tuning the topologies of MnII complexes with 3-(2-pyridyl)pyrazole and
 carboxylate ligands by intramolecular hydrogen bonds and the geometries
 of pendant ligands: crystal structures and magnetic properties
;
_journal_issue                   118
_journal_name_full               CrystEngComm
_journal_page_first              722
_journal_paper_doi               10.1039/b513269j
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C38 H28 Mn N6 O4'
_chemical_formula_weight         687.60
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   12.0122(18)
_cell_length_b                   10.5592(15)
_cell_length_c                   25.048(4)
_cell_measurement_reflns_used    3834
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.46
_cell_measurement_theta_min      2.57
_cell_volume                     3177.1(8)
_computing_cell_refinement       SMART
_computing_data_collection       'Bruker SMART, 1998'
_computing_data_reduction        'Bruker SAINT, 1998'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '/f and /w 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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16216
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.874003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'bruker sadabs, 1996'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0360
_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)+(0.0494P)²+0.6180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                2049
_reflns_number_total             2955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513269j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'Pbcn '
_cod_database_code               7238137
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 1.0000 0.92422(4) 0.2500 0.03281(15) Uani 1 2 d S
C1 C 1.03762(17) 1.14994(19) 0.39912(9) 0.0372(5) Uani 1 1 d .
C2 C 1.0835(2) 1.2614(2) 0.41691(9) 0.0461(6) Uani 1 1 d .
H2A H 1.1411 1.2986 0.3977 0.055 Uiso 1 1 calc R
C3 C 1.0448(2) 1.3202(2) 0.46359(10) 0.0562(7) Uani 1 1 d .
H3A H 1.0753 1.3971 0.4744 0.067 Uiso 1 1 calc R
C4 C 0.9639(2) 1.2659(3) 0.49280(10) 0.0584(7) Uani 1 1 d .
H4A H 0.9392 1.3058 0.5237 0.070 Uiso 1 1 calc R
C5 C 0.91551(19) 1.1492(2) 0.47742(9) 0.0466(6) Uani 1 1 d .
C6 C 0.8359(2) 1.0863(3) 0.50948(11) 0.0659(8) Uani 1 1 d .
H6A H 0.8121 1.1241 0.5410 0.079 Uiso 1 1 calc R
C7 C 0.7938(2) 0.9731(3) 0.49535(12) 0.0688(8) Uani 1 1 d .
H7A H 0.7423 0.9330 0.5173 0.083 Uiso 1 1 calc R
C8 C 0.8273(2) 0.9156(3) 0.44777(11) 0.0596(7) Uani 1 1 d .
H8A H 0.7973 0.8378 0.4380 0.072 Uiso 1 1 calc R
C9 C 0.90372(18) 0.9729(2) 0.41552(10) 0.0461(6) Uani 1 1 d .
H9A H 0.9251 0.9334 0.3840 0.055 Uiso 1 1 calc R
C10 C 0.95108(18) 1.0910(2) 0.42914(9) 0.0388(5) Uani 1 1 d .
C11 C 1.08581(19) 1.0904(2) 0.34979(9) 0.0403(5) Uani 1 1 d .
C12 C 0.6433(2) 0.8603(3) 0.23711(10) 0.0585(7) Uani 1 1 d .
H12A H 0.5734 0.8737 0.2222 0.070 Uiso 1 1 calc R
C13 C 0.6697(2) 0.7695(2) 0.27354(11) 0.0562(7) Uani 1 1 d .
H13A H 0.6224 0.7101 0.2889 0.067 Uiso 1 1 calc R
C14 C 0.78326(18) 0.7854(2) 0.28273(9) 0.0396(5) Uani 1 1 d .
C15 C 0.86381(18) 0.7130(2) 0.31448(9) 0.0404(5) Uani 1 1 d .
C16 C 0.8354(2) 0.6104(2) 0.34581(11) 0.0582(7) Uani 1 1 d .
H16A H 0.7614 0.5855 0.3489 0.070 Uiso 1 1 calc R
C17 C 0.9173(3) 0.5458(3) 0.37226(11) 0.0666(8) Uani 1 1 d .
H17A H 0.8994 0.4759 0.3932 0.080 Uiso 1 1 calc R
C18 C 1.0259(2) 0.5846(2) 0.36775(10) 0.0583(7) Uani 1 1 d .
H18A H 1.0827 0.5419 0.3855 0.070 Uiso 1 1 calc R
C19 C 1.0487(2) 0.6884(2) 0.33640(9) 0.0473(6) Uani 1 1 d .
H19A H 1.1223 0.7150 0.3334 0.057 Uiso 1 1 calc R
H1A H 0.7388 0.9923 0.2037 0.057 Uiso 1 1 d R
N1 N 0.73533(15) 0.92654(18) 0.22648(8) 0.0462(5) Uani 1 1 d .
N2 N 0.82179(14) 0.88231(17) 0.25401(7) 0.0388(4) Uani 1 1 d .
N3 N 0.97041(15) 0.75256(16) 0.31008(7) 0.0398(5) Uani 1 1 d .
O1 O 1.01838(12) 1.05156(13) 0.31445(6) 0.0432(4) Uani 1 1 d .
O2 O 1.18914(13) 1.08537(17) 0.34688(7) 0.0620(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'
S S 0.1246 0.1234 '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 100.94(8) . 3_755
O1 Mn1 N2 93.53(6) . 3_755
O1 Mn1 N2 101.30(6) 3_755 3_755
O1 Mn1 N2 101.30(6) . .
O1 Mn1 N2 93.53(6) 3_755 .
N2 Mn1 N2 156.66(10) 3_755 .
O1 Mn1 N3 162.05(6) . 3_755
O1 Mn1 N3 90.98(6) 3_755 3_755
N2 Mn1 N3 70.81(6) 3_755 3_755
N2 Mn1 N3 91.21(6) . 3_755
O1 Mn1 N3 90.98(6) . .
O1 Mn1 N3 162.05(6) 3_755 .
N2 Mn1 N3 91.21(6) 3_755 .
N2 Mn1 N3 70.81(6) . .
N3 Mn1 N3 80.93(8) 3_755 .
C2 C1 C10 119.7(2) . .
C2 C1 C11 118.1(2) . .
C10 C1 C11 122.16(18) . .
C1 C2 C3 121.1(2) . .
C1 C2 H2A 119.4 . .
C3 C2 H2A 119.4 . .
C4 C3 C2 120.2(2) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C3 C4 C5 121.3(2) . .
C3 C4 H4A 119.3 . .
C5 C4 H4A 119.3 . .
C6 C5 C4 122.1(2) . .
C6 C5 C10 118.9(2) . .
C4 C5 C10 118.9(2) . .
C7 C6 C5 121.4(3) . .
C7 C6 H6A 119.3 . .
C5 C6 H6A 119.3 . .
C6 C7 C8 120.2(3) . .
C6 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C9 C8 C7 120.4(3) . .
C9 C8 H8A 119.8 . .
C7 C8 H8A 119.8 . .
C8 C9 C10 121.3(2) . .
C8 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
C9 C10 C5 117.7(2) . .
C9 C10 C1 123.5(2) . .
C5 C10 C1 118.6(2) . .
O2 C11 O1 125.6(2) . .
O2 C11 C1 116.8(2) . .
O1 C11 C1 117.6(2) . .
N1 C12 C13 108.1(2) . .
N1 C12 H12A 126.0 . .
C13 C12 H12A 126.0 . .
C12 C13 C14 104.7(2) . .
C12 C13 H13A 127.6 . .
C14 C13 H13A 127.6 . .
N2 C14 C13 110.0(2) . .
N2 C14 C15 117.60(19) . .
C13 C14 C15 132.3(2) . .
N3 C15 C16 121.5(2) . .
N3 C15 C14 114.81(19) . .
C16 C15 C14 123.6(2) . .
C17 C16 C15 119.3(3) . .
C17 C16 H16A 120.4 . .
C15 C16 H16A 120.4 . .
C16 C17 C18 119.6(2) . .
C16 C17 H17A 120.2 . .
C18 C17 H17A 120.2 . .
C17 C18 C19 118.3(2) . .
C17 C18 H18A 120.8 . .
C19 C18 H18A 120.8 . .
N3 C19 C18 123.1(2) . .
N3 C19 H19A 118.4 . .
C18 C19 H19A 118.4 . .
N2 N1 C12 111.02(19) . .
N2 N1 H1A 124.3 . .
C12 N1 H1A 124.7 . .
N1 N2 C14 106.14(17) . .
N1 N2 Mn1 131.95(14) . .
C14 N2 Mn1 121.29(14) . .
C19 N3 C15 118.10(19) . .
C19 N3 Mn1 126.41(15) . .
C15 N3 Mn1 115.34(14) . .
C11 O1 Mn1 143.72(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1125(15) .
Mn1 O1 2.1125(14) 3_755
Mn1 N2 2.1883(17) 3_755
Mn1 N2 2.1883(17) .
Mn1 N3 2.3825(17) 3_755
Mn1 N3 2.3825(17) .
C1 C2 1.374(3) .
C1 C10 1.426(3) .
C1 C11 1.502(3) .
C2 C3 1.403(3) .
C2 H2A 0.9300 .
C3 C4 1.345(4) .
C3 H3A 0.9300 .
C4 C5 1.416(4) .
C4 H4A 0.9300 .
C5 C6 1.414(4) .
C5 C10 1.422(3) .
C6 C7 1.346(4) .
C6 H6A 0.9300 .
C7 C8 1.396(4) .
C7 H7A 0.9300 .
C8 C9 1.364(3) .
C8 H8A 0.9300 .
C9 C10 1.413(3) .
C9 H9A 0.9300 .
C11 O2 1.244(3) .
C11 O1 1.268(3) .
C12 N1 1.335(3) .
C12 C13 1.361(4) .
C12 H12A 0.9300 .
C13 C14 1.393(3) .
C13 H13A 0.9300 .
C14 N2 1.334(3) .
C14 C15 1.467(3) .
C15 N3 1.351(3) .
C15 C16 1.381(3) .
C16 C17 1.368(4) .
C16 H16A 0.9300 .
C17 C18 1.373(4) .
C17 H17A 0.9300 .
C18 C19 1.375(3) .
C18 H18A 0.9300 .
C19 N3 1.334(3) .
C19 H19A 0.9300 .
N1 N2 1.331(2) .
N1 H1A 0.8991 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C10 C1 C2 C3 -1.5(3) .
C11 C1 C2 C3 -178.1(2) .
C1 C2 C3 C4 2.0(4) .
C2 C3 C4 C5 -0.2(4) .
C3 C4 C5 C6 175.5(3) .
C3 C4 C5 C10 -2.1(4) .
C4 C5 C6 C7 -177.4(3) .
C10 C5 C6 C7 0.3(4) .
C5 C6 C7 C8 -0.9(4) .
C6 C7 C8 C9 0.8(4) .
C7 C8 C9 C10 0.0(4) .
C8 C9 C10 C5 -0.7(3) .
C8 C9 C10 C1 174.8(2) .
C6 C5 C10 C9 0.5(3) .
C4 C5 C10 C9 178.2(2) .
C6 C5 C10 C1 -175.2(2) .
C4 C5 C10 C1 2.6(3) .
C2 C1 C10 C9 -176.2(2) .
C11 C1 C10 C9 0.2(3) .
C2 C1 C10 C5 -0.8(3) .
C11 C1 C10 C5 175.60(19) .
C2 C1 C11 O2 45.1(3) .
C10 C1 C11 O2 -131.4(2) .
C2 C1 C11 O1 -133.8(2) .
C10 C1 C11 O1 49.7(3) .
N1 C12 C13 C14 -1.1(3) .
C12 C13 C14 N2 1.2(3) .
C12 C13 C14 C15 -175.0(2) .
N2 C14 C15 N3 -1.1(3) .
C13 C14 C15 N3 174.8(2) .
N2 C14 C15 C16 -179.8(2) .
C13 C14 C15 C16 -3.8(4) .
N3 C15 C16 C17 -1.2(4) .
C14 C15 C16 C17 177.3(2) .
C15 C16 C17 C18 0.7(4) .
C16 C17 C18 C19 0.0(4) .
C17 C18 C19 N3 -0.2(4) .
C13 C12 N1 N2 0.7(3) .
C12 N1 N2 C14 0.1(3) .
C12 N1 N2 Mn1 170.79(17) .
C13 C14 N2 N1 -0.8(2) .
C15 C14 N2 N1 175.98(18) .
C13 C14 N2 Mn1 -172.73(16) .
C15 C14 N2 Mn1 4.1(3) .
O1 Mn1 N2 N1 99.71(19) .
O1 Mn1 N2 N1 -2.2(2) 3_755
N2 Mn1 N2 N1 -131.86(19) 3_755
N3 Mn1 N2 N1 -93.24(19) 3_755
N3 Mn1 N2 N1 -173.2(2) .
O1 Mn1 N2 C14 -90.73(16) .
O1 Mn1 N2 C14 167.37(16) 3_755
N2 Mn1 N2 C14 37.69(15) 3_755
N3 Mn1 N2 C14 76.31(16) 3_755
N3 Mn1 N2 C14 -3.66(15) .
C18 C19 N3 C15 -0.2(3) .
C18 C19 N3 Mn1 -175.51(17) .
C16 C15 N3 C19 0.9(3) .
C14 C15 N3 C19 -177.72(19) .
C16 C15 N3 Mn1 176.75(17) .
C14 C15 N3 Mn1 -1.9(2) .
O1 Mn1 N3 C19 -80.11(17) .
O1 Mn1 N3 C19 147.92(19) 3_755
N2 Mn1 N3 C19 13.44(18) 3_755
N2 Mn1 N3 C19 178.26(19) .
N3 Mn1 N3 C19 83.78(17) 3_755
O1 Mn1 N3 C15 104.49(15) .
O1 Mn1 N3 C15 -27.5(3) 3_755
N2 Mn1 N3 C15 -161.96(15) 3_755
N2 Mn1 N3 C15 2.86(14) .
N3 Mn1 N3 C15 -91.62(15) 3_755
O2 C11 O1 Mn1 24.6(4) .
C1 C11 O1 Mn1 -156.53(17) .
O1 Mn1 O1 C11 -114.5(3) 3_755
N2 Mn1 O1 C11 -12.3(2) 3_755
N2 Mn1 O1 C11 149.6(2) .
N3 Mn1 O1 C11 16.3(4) 3_755
N3 Mn1 O1 C11 79.0(2) .
