#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:14:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180067 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051306.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_7051306
loop_
_publ_author_name
'Liliana Strinna Erre'
'Giovanni Micera'
'Eugenio Garribba'
'Attila Cs. Bényei'
_publ_section_title
;
 Molecular structure and spectral properties of
 bis(2,6-dimethoxybenzoato)(2,2':6',2″-terpyridine)manganese(II):
 a five-coordinate Mn(II) complex
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              725
_journal_page_last               728
_journal_paper_doi               10.1039/b002119i
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C33 H29 Mn1 N3 O8'
_chemical_formula_sum            'C33 H29 Mn N3 O8'
_chemical_formula_weight         650.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             1999-02-04T13:58:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.93(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.559(2)
_cell_length_b                   14.745(3)
_cell_length_c                   16.1860(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.69
_cell_measurement_theta_min      1.37
_cell_volume                     3001.9(9)
_computing_cell_refinement       'MACH3/PC (Enraf Nonius, 1996)'
_computing_data_collection       'MACH3/PC (Enraf Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_measured_fraction_theta_full 0.72
_diffrn_measured_fraction_theta_max 0.72
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius MACH3'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4235
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 122
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.9183
_exptl_absorpt_correction_T_min  0.8838
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.112
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0371P)²+6.6740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                2118
_reflns_number_total             4235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002119i.txt
_cod_data_source_block           9813
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+6.6740P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+6.6740P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3001.9(8)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7051306
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.47437(8) 0.50840(6) 0.72731(6) 0.0353(3) Uani 1 d . .
O2' O 0.3914(4) 0.6497(3) 0.7443(3) 0.0513(14) Uani 1 d . .
O4'' O 0.3483(4) 0.2479(3) 0.7984(3) 0.0510(13) Uani 1 d . .
O3'' O 0.5915(4) 0.1980(3) 0.6641(3) 0.0506(13) Uani 1 d . .
O4' O 0.1329(4) 0.6241(3) 0.6561(3) 0.0587(14) Uani 1 d . .
O1' O 0.3478(4) 0.5150(3) 0.7773(3) 0.0534(13) Uani 1 d . .
O1'' O 0.5220(4) 0.3731(3) 0.7581(3) 0.0544(13) Uani 1 d . .
O3' O 0.3847(5) 0.6585(3) 0.9410(3) 0.065(2) Uani 1 d . .
O2'' O 0.3915(4) 0.3374(3) 0.6326(3) 0.067(2) Uani 1 d . .
N1 N 0.6162(5) 0.5455(3) 0.8558(3) 0.038(2) Uani 1 d . .
N2 N 0.5969(4) 0.5781(3) 0.6893(3) 0.0367(14) Uani 1 d . .
N3 N 0.4018(5) 0.5474(3) 0.5828(3) 0.0397(15) Uani 1 d . .
C1'' C 0.4700(5) 0.2197(4) 0.7338(4) 0.0302(15) Uani 1 d . .
C1' C 0.2522(6) 0.6424(4) 0.7999(4) 0.036(2) Uani 1 d . .
C3'' C 0.4198(6) 0.0961(4) 0.8061(4) 0.047(2) Uani 1 d . .
H3'' H 0.3787 0.0736 0.8364 0.056 Uiso 1 calc . .
C6' C 0.1496(6) 0.6539(4) 0.7395(4) 0.042(2) Uani 1 d . .
C6'' C 0.5376(5) 0.1608(4) 0.7126(4) 0.036(2) Uani 1 d . .
C10 C 0.5751(6) 0.6059(4) 0.6055(4) 0.037(2) Uani 1 d . .
C11 C 0.4629(5) 0.5913(4) 0.5456(4) 0.034(2) Uani 1 d . .
C5'' C 0.5476(6) 0.0696(4) 0.7384(4) 0.043(2) Uani 1 d . .
H5'' H 0.593 0.0308 0.7243 0.052 Uiso 1 calc . .
C4' C 0.1011(8) 0.7231(5) 0.8518(8) 0.070(3) Uani 1 d . .
H4' H 0.0498 0.7506 0.8686 0.084 Uiso 1 calc . .
C7' C 0.3367(6) 0.5999(4) 0.7728(4) 0.042(2) Uani 1 d . .
C2'' C 0.4125(5) 0.1855(4) 0.7824(4) 0.036(2) Uani 1 d . .
C9 C 0.6487(6) 0.6503(4) 0.5800(4) 0.043(2) Uani 1 d . .
H9 H 0.6317 0.6685 0.5213 0.051 Uiso 1 calc . .
C7'' C 0.4600(6) 0.3179(4) 0.7046(4) 0.038(2) Uani 1 d . .
C5 C 0.7044(6) 0.5705(4) 0.8452(4) 0.038(2) Uani 1 d . .
C12 C 0.4192(6) 0.6243(5) 0.4593(5) 0.052(2) Uani 1 d . .
H12 H 0.4622 0.6532 0.4341 0.062 Uiso 1 calc . .
C4'' C 0.4876(7) 0.0393(4) 0.7856(5) 0.059(2) Uani 1 d . .
H4'' H 0.4933 -0.021 0.8038 0.071 Uiso 1 calc . .
C6 C 0.6928(6) 0.5971(4) 0.7529(4) 0.040(2) Uani 1 d . .
C2' C 0.2803(7) 0.6720(4) 0.8874(4) 0.044(2) Uani 1 d . .
C4 C 0.8025(6) 0.5765(5) 0.9176(5) 0.059(2) Uani 1 d . .
H4 H 0.8649 0.5904 0.909 0.071 Uiso 1 calc . .
C14 C 0.2508(6) 0.5701(5) 0.4462(4) 0.061(2) Uani 1 d . .
H14 H 0.1786 0.5613 0.4138 0.073 Uiso 1 calc . .
C1 C 0.6177(7) 0.5313(4) 0.9379(4) 0.060(2) Uani 1 d . .
H1 H 0.5545 0.5172 0.9449 0.072 Uiso 1 calc . .
C7 C 0.7710(6) 0.6401(5) 0.7317(5) 0.051(2) Uani 1 d . .
H7 H 0.8376 0.6508 0.7754 0.061 Uiso 1 calc . .
C9'' C 0.6634(6) 0.1419(5) 0.6417(5) 0.064(2) Uani 1 d . .
H9'1 H 0.6953(6) 0.1764(5) 0.6080(5) 0.096 Uiso 1 calc R .
H9'2 H 0.6255(6) 0.0913(5) 0.6068(5) 0.096 Uiso 1 calc R .
H9'3 H 0.7178(6) 0.1200(5) 0.6952(5) 0.096 Uiso 1 calc R .
C2 C 0.7129(9) 0.5372(5) 1.0147(5) 0.077(3) Uani 1 d . .
H2 H 0.7135 0.5254 1.0713 0.092 Uiso 1 calc . .
C8 C 0.7483(6) 0.6672(5) 0.6437(5) 0.053(2) Uani 1 d . .
H8 H 0.7998 0.6963 0.6282 0.063 Uiso 1 calc . .
C3' C 0.2025(9) 0.7103(5) 0.9141(5) 0.066(3) Uani 1 d . .
H3' H 0.2189 0.727 0.9731 0.08 Uiso 1 calc . .
C8'' C 0.2841(6) 0.2189(6) 0.8472(5) 0.071(2) Uani 1 d . .
H8'1 H 0.2427(6) 0.2690(6) 0.8540(5) 0.106 Uiso 1 calc R .
H8'2 H 0.3294(6) 0.1973(6) 0.9048(5) 0.106 Uiso 1 calc R .
H8'3 H 0.2376(6) 0.1710(6) 0.8152(5) 0.106 Uiso 1 calc R .
C15 C 0.2994(6) 0.5379(4) 0.5338(4) 0.049(2) Uani 1 d . .
H15 H 0.257 0.508 0.5589 0.059 Uiso 1 calc . .
C13 C 0.3129(7) 0.6143(5) 0.4110(4) 0.064(3) Uani 1 d . .
H13 H 0.2834 0.638 0.3537 0.077 Uiso 1 calc . .
C3 C 0.8028(9) 0.5608(6) 1.0020(5) 0.084(3) Uani 1 d . .
H3 H 0.866 0.5667 1.051 0.101 Uiso 1 calc . .
C9' C 0.0295(7) 0.6340(6) 0.5894(5) 0.095(3) Uani 1 d . .
H9'4 H 0.0290(7) 0.6103(6) 0.5340(5) 0.142 Uiso 1 calc R .
H9'5 H 0.0105(7) 0.6970(6) 0.5824(5) 0.142 Uiso 1 calc R .
H9'6 H -0.0208(7) 0.6012(6) 0.6068(5) 0.142 Uiso 1 calc R .
C8' C 0.4197(7) 0.6910(6) 1.0319(4) 0.095(3) Uani 1 d . .
H8'4 H 0.4938(7) 0.6775(6) 1.0622(4) 0.143 Uiso 1 calc R .
H8'5 H 0.3794(7) 0.6617(6) 1.0620(4) 0.143 Uiso 1 calc R .
H8'6 H 0.4092(7) 0.7554(6) 1.0318(4) 0.143 Uiso 1 calc R .
C5' C 0.0759(7) 0.6958(5) 0.7667(6) 0.067(2) Uani 1 d . .
H5' H 0.0074 0.7055 0.7255 0.08 Uiso 1 calc . .
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 0 '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 0.006 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 -7 -4
0 2 0
-3 -7 2
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 O1' 99.9(2) . . ?
O1'' Mn1 N2 108.0(2) . . ?
O1' Mn1 N2 149.7(2) . . ?
O1'' Mn1 N3 117.8(2) . . ?
O1' Mn1 N3 106.2(2) . . ?
N2 Mn1 N3 71.1(2) . . ?
O1'' Mn1 N1 86.1(2) . . ?
O1' Mn1 N1 99.4(2) . . ?
N2 Mn1 N1 71.6(2) . . ?
N3 Mn1 N1 140.4(2) . . ?
O1'' Mn1 O2' 154.4(2) . . ?
O1' Mn1 O2' 56.8(2) . . ?
N2 Mn1 O2' 93.4(2) . . ?
N3 Mn1 O2' 81.8(2) . . ?
N1 Mn1 O2' 87.7(2) . . ?
O1'' Mn1 C7' 127.6(2) . . ?
O1' Mn1 C7' 28.5(2) . . ?
N2 Mn1 C7' 121.5(2) . . ?
N3 Mn1 C7' 94.6(2) . . ?
N1 Mn1 C7' 93.8(2) . . ?
O2' Mn1 C7' 28.3(2) . . ?
C7' O2' Mn1 84.3(4) . . ?
C2'' O4'' C8'' 117.7(5) . . ?
C6'' O3'' C9'' 118.4(5) . . ?
C6' O4' C9' 118.3(6) . . ?
C7' O1' Mn1 96.8(4) . . ?
C7'' O1'' Mn1 112.6(4) . . ?
C2' O3' C8' 117.6(6) . . ?
C5 N1 C1 119.6(6) . . ?
C5 N1 Mn1 116.0(4) . . ?
C1 N1 Mn1 123.8(5) . . ?
C10 N2 C6 119.5(6) . . ?
C10 N2 Mn1 121.1(5) . . ?
C6 N2 Mn1 119.3(4) . . ?
C15 N3 C11 117.5(5) . . ?
C15 N3 Mn1 123.4(5) . . ?
C11 N3 Mn1 118.7(4) . . ?
C2'' C1'' C6'' 118.1(5) . . ?
C2'' C1'' C7'' 121.3(6) . . ?
C6'' C1'' C7'' 120.6(6) . . ?
C6' C1' C2' 120.2(7) . . ?
C6' C1' C7' 121.3(6) . . ?
C2' C1' C7' 118.5(7) . . ?
C2'' C3'' C4'' 120.3(7) . . ?
O4' C6' C5' 126.3(7) . . ?
O4' C6' C1' 114.5(7) . . ?
C5' C6' C1' 119.2(7) . . ?
O3'' C6'' C1'' 115.6(5) . . ?
O3'' C6'' C5'' 122.9(6) . . ?
C1'' C6'' C5'' 121.6(6) . . ?
N2 C10 C9 122.5(6) . . ?
N2 C10 C11 113.7(6) . . ?
C9 C10 C11 123.6(6) . . ?
N3 C11 C12 120.8(6) . . ?
N3 C11 C10 115.2(5) . . ?
C12 C11 C10 123.8(6) . . ?
C4'' C5'' C6'' 117.7(6) . . ?
C5' C4' C3' 120.5(8) . . ?
O2' C7' O1' 122.1(7) . . ?
O2' C7' C1' 119.0(6) . . ?
O1' C7' C1' 118.9(6) . . ?
O2' C7' Mn1 67.4(4) . . ?
O1' C7' Mn1 54.7(4) . . ?
C1' C7' Mn1 173.6(5) . . ?
O4'' C2'' C3'' 125.7(6) . . ?
O4'' C2'' C1'' 113.4(5) . . ?
C3'' C2'' C1'' 120.8(6) . . ?
C10 C9 C8 118.5(6) . . ?
O2'' C7'' O1'' 125.5(6) . . ?
O2'' C7'' C1'' 118.0(6) . . ?
O1'' C7'' C1'' 116.5(6) . . ?
N1 C5 C4 121.9(6) . . ?
N1 C5 C6 116.1(6) . . ?
C4 C5 C6 121.9(7) . . ?
C13 C12 C11 120.1(7) . . ?
C3'' C4'' C5'' 121.5(6) . . ?
N2 C6 C7 121.0(6) . . ?
N2 C6 C5 114.7(6) . . ?
C7 C6 C5 124.3(7) . . ?
O3' C2' C1' 115.1(7) . . ?
O3' C2' C3' 125.6(7) . . ?
C1' C2' C3' 119.3(7) . . ?
C3 C4 C5 117.6(8) . . ?
C13 C14 C15 117.3(7) . . ?
N1 C1 C2 122.1(8) . . ?
C6 C7 C8 119.1(7) . . ?
C3 C2 C1 117.3(7) . . ?
C9 C8 C7 119.3(7) . . ?
C4' C3' C2' 119.3(8) . . ?
N3 C15 C14 124.1(7) . . ?
C14 C13 C12 120.2(7) . . ?
C2 C3 C4 121.4(8) . . ?
C4' C5' C6' 121.4(8) . . ?
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'' 2.099(4) . ?
Mn1 O1' 2.156(4) . ?
Mn1 N2 2.226(5) . ?
Mn1 N3 2.248(5) . ?
Mn1 N1 2.310(5) . ?
Mn1 O2' 2.432(4) . ?
Mn1 C7' 2.622(8) . ?
O2' C7' 1.249(7) . ?
O4'' C2'' 1.357(7) . ?
O4'' C8'' 1.441(8) . ?
O3'' C6'' 1.371(7) . ?
O3'' C9'' 1.425(7) . ?
O4' C6' 1.355(7) . ?
O4' C9' 1.422(8) . ?
O1' C7' 1.259(7) . ?
O1'' C7'' 1.255(7) . ?
O3' C2' 1.370(8) . ?
O3' C8' 1.449(7) . ?
O2'' C7'' 1.223(7) . ?
N1 C5 1.323(8) . ?
N1 C1 1.336(7) . ?
N2 C10 1.339(7) . ?
N2 C6 1.353(8) . ?
N3 C15 1.325(8) . ?
N3 C11 1.357(7) . ?
C1'' C2'' 1.391(8) . ?
C1'' C6'' 1.396(8) . ?
C1'' C7'' 1.514(8) . ?
C1' C6' 1.380(9) . ?
C1' C2' 1.392(8) . ?
C1' C7' 1.507(9) . ?
C3'' C2'' 1.367(8) . ?
C3'' C4'' 1.374(10) . ?
C6' C5' 1.378(10) . ?
C6'' C5'' 1.399(8) . ?
C10 C9 1.379(9) . ?
C10 C11 1.483(9) . ?
C11 C12 1.386(8) . ?
C5'' C4'' 1.381(10) . ?
C4' C5' 1.351(11) . ?
C4' C3' 1.380(11) . ?
C9 C8 1.381(9) . ?
C5 C4 1.409(9) . ?
C5 C6 1.496(9) . ?
C12 C13 1.366(9) . ?
C6 C7 1.383(9) . ?
C2' C3' 1.400(10) . ?
C4 C3 1.383(11) . ?
C14 C13 1.349(10) . ?
C14 C15 1.404(9) . ?
C1 C2 1.421(11) . ?
C7 C8 1.399(9) . ?
C2 C3 1.355(11) . ?
