#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:05:10 +0100 (vie 25 de mar de 2016) $
#$Revision: 180059 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050555.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_7050555
loop_
_publ_author_name
'Ma, Chengbing'
'Chen, Changneng'
'Liu, Qiutian'
'Liao, Daizheng'
'Li, Licun'
'Sun, Licheng'
_publ_section_title
;
 Structural transformation mediated by o-, m-, and p-phthalates from
 two to three dimensions for manganese/phthalate/4,4'-bpy complexes
 (4,4'-bpy = 4,4'-bipyridine)
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              890
_journal_paper_doi               10.1039/b301076g
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C18 H12 Mn N2 O4'
_chemical_formula_sum            'C18 H12 Mn N2 O4'
_chemical_formula_weight         375.24
_chemical_melting_point          ?
_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                92.0230(10)
_cell_angle_beta                 112.8640(10)
_cell_angle_gamma                116.479(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3349(7)
_cell_length_b                   10.3142(8)
_cell_length_c                   11.4065(8)
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.00
_cell_volume                     876.36(11)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4558
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6385
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             382
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .26
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_gt           0.0568
_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)+(0.0802P)²+0.6290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                2313
_reflns_number_total             3066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301076g.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050555
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0791
#END Tags that were not found in dictionaries
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 2.49672(8) 0.37241(6) 1.35059(5) 0.0333(2) Uani 1 1 d . . .
N1 N 2.2870(5) 0.3718(4) 1.1615(4) 0.0490(9) Uani 1 1 d . . .
N2 N 1.6946(5) 0.3548(4) 0.5337(3) 0.0466(9) Uani 1 1 d . . .
O1 O 2.4088(5) 0.1268(4) 1.2540(4) 0.0634(10) Uani 1 1 d . . .
O2 O 2.5981(4) 0.3229(3) 1.2209(3) 0.0579(9) Uani 1 1 d . . .
O3 O 2.6606(4) 0.6046(3) 1.3839(3) 0.0518(8) Uani 1 1 d . . .
O4 O 2.6890(4) 0.6923(3) 1.5767(3) 0.0521(8) Uani 1 1 d . . .
C1 C 2.3384(8) 0.4651(7) 1.0927(6) 0.094(2) Uani 1 1 d . . .
H1A H 2.4584 0.5396 1.1305 0.113 Uiso 1 1 calc R . .
C2 C 2.2288(7) 0.4616(7) 0.9689(6) 0.095(2) Uani 1 1 d . . .
H2B H 2.2757 0.5323 0.9264 0.114 Uiso 1 1 calc R . .
C3 C 2.0514(6) 0.3551(5) 0.9078(4) 0.0471(11) Uani 1 1 d . . .
C4 C 1.9980(8) 0.2574(8) 0.9783(6) 0.105(3) Uani 1 1 d . . .
H4A H 1.8796 0.1798 0.9413 0.125 Uiso 1 1 calc R . .
C5 C 2.1154(7) 0.2703(7) 1.1039(6) 0.093(2) Uani 1 1 d . . .
H5A H 2.0708 0.2038 1.1502 0.112 Uiso 1 1 calc R . .
C6 C 1.9286(6) 0.3507(5) 0.7768(4) 0.0462(11) Uani 1 1 d . . .
C7 C 1.9830(6) 0.4674(6) 0.7178(5) 0.0559(13) Uani 1 1 d . . .
H7A H 2.1000 0.5473 0.7594 0.067 Uiso 1 1 calc R . .
C8 C 1.8647(6) 0.4647(6) 0.5991(5) 0.0560(13) Uani 1 1 d . . .
H8A H 1.9050 0.5438 0.5617 0.067 Uiso 1 1 calc R . .
C9 C 1.6462(7) 0.2417(6) 0.5877(5) 0.0608(14) Uani 1 1 d . . .
H9A H 1.5298 0.1614 0.5420 0.073 Uiso 1 1 calc R . .
C10 C 1.7544(6) 0.2336(5) 0.7059(5) 0.0585(13) Uani 1 1 d . . .
H10A H 1.7114 0.1504 0.7382 0.070 Uiso 1 1 calc R . .
C11 C 2.4637(11) 0.1111(8) 0.9737(6) 0.099(2) Uani 1 1 d . . .
H11A H 2.4391 0.1879 0.9539 0.119 Uiso 1 1 calc R . .
C12 C 2.5017(6) 0.0880(5) 1.0962(4) 0.0449(10) Uani 1 1 d . . .
C13 C 2.5392(11) -0.0229(8) 1.1219(6) 0.100(2) Uani 1 1 d . . .
H13A H 2.5674 -0.0402 1.2053 0.120 Uiso 1 1 calc R . .
C14 C 2.5019(6) 0.1836(5) 1.1974(4) 0.0438(10) Uani 1 1 d . . .
C15 C 2.9323(7) 0.9810(5) 1.5902(5) 0.0530(12) Uani 1 1 d . . .
H15A H 2.8871 0.9688 1.6513 0.064 Uiso 1 1 calc R . .
C16 C 2.8672(6) 0.8586(4) 1.4906(4) 0.0399(10) Uani 1 1 d . . .
C17 C 2.9365(7) 0.8796(5) 1.4010(5) 0.0524(12) Uani 1 1 d . . .
H17A H 2.8940 0.7986 1.3339 0.063 Uiso 1 1 calc R . .
C18 C 2.7269(5) 0.7071(4) 1.4822(4) 0.0389(9) 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
O4 Mn O3 116.31(13) 2_:68 . ?
O4 Mn O2 151.01(13) 2_:68 . ?
O3 Mn O2 91.57(12) . . ?
O4 Mn N2 90.89(13) 2_:68 1_656 ?
O3 Mn N2 94.22(13) . 1_656 ?
O2 Mn N2 94.97(14) . 1_656 ?
O4 Mn N1 88.18(13) 2_:68 . ?
O3 Mn N1 89.80(13) . . ?
O2 Mn N1 83.94(14) . . ?
N2 Mn N1 175.86(13) 1_656 . ?
O4 Mn O1 95.09(12) 2_:68 . ?
O3 Mn O1 148.54(13) . . ?
O2 Mn O1 57.07(11) . . ?
N2 Mn O1 86.79(13) 1_656 . ?
N1 Mn O1 89.28(14) . . ?
O4 Mn C14 122.73(14) 2_:68 . ?
O3 Mn C14 120.39(14) . . ?
O2 Mn C14 28.82(12) . . ?
N2 Mn C14 92.45(14) 1_656 . ?
N1 Mn C14 84.66(14) . . ?
O1 Mn C14 28.33(12) . . ?
C1 N1 C5 114.8(4) . . ?
C1 N1 Mn 119.5(3) . . ?
C5 N1 Mn 125.0(3) . . ?
C9 N2 C8 115.9(4) . . ?
C9 N2 Mn 122.4(3) . 1_454 ?
C8 N2 Mn 121.5(3) . 1_454 ?
C14 O1 Mn 86.8(3) . . ?
C14 O2 Mn 93.9(3) . . ?
C18 O3 Mn 129.2(3) . . ?
C18 O4 Mn 150.7(3) . 2_:68 ?
N1 C1 C2 125.0(5) . . ?
C3 C2 C1 120.5(5) . . ?
C4 C3 C2 114.7(5) . . ?
C4 C3 C6 123.2(4) . . ?
C2 C3 C6 122.0(4) . . ?
C3 C4 C5 121.5(5) . . ?
N1 C5 C4 123.5(5) . . ?
C10 C6 C7 116.1(4) . . ?
C10 C6 C3 123.0(4) . . ?
C7 C6 C3 120.9(4) . . ?
C8 C7 C6 120.1(4) . . ?
N2 C8 C7 123.6(4) . . ?
N2 C9 C10 124.9(4) . . ?
C9 C10 C6 119.3(4) . . ?
C12 C11 C13 121.3(6) . 2_:57 ?
C13 C12 C11 117.7(5) . . ?
C13 C12 C14 121.9(4) . . ?
C11 C12 C14 120.3(4) . . ?
C12 C13 C11 121.0(6) . 2_:57 ?
O1 C14 O2 121.9(4) . . ?
O1 C14 C12 120.7(4) . . ?
O2 C14 C12 117.5(4) . . ?
O1 C14 Mn 64.8(2) . . ?
O2 C14 Mn 57.3(2) . . ?
C12 C14 Mn 172.1(3) . . ?
C16 C15 C17 120.3(4) . 2_;78 ?
C15 C16 C17 118.8(4) . . ?
C15 C16 C18 120.4(4) . . ?
C17 C16 C18 120.9(4) . . ?
C16 C17 C15 120.9(4) . 2_;78 ?
O3 C18 O4 125.1(4) . . ?
O3 C18 C16 117.7(4) . . ?
O4 C18 C16 117.2(4) . . ?
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
Mn O4 2.065(3) 2_:68 ?
Mn O3 2.106(3) . ?
Mn O2 2.193(3) . ?
Mn N2 2.266(4) 1_656 ?
Mn N1 2.278(4) . ?
Mn O1 2.356(3) . ?
Mn C14 2.600(4) . ?
N1 C1 1.306(6) . ?
N1 C5 1.316(6) . ?
N2 C9 1.320(6) . ?
N2 C8 1.334(6) . ?
N2 Mn 2.266(4) 1_454 ?
O1 C14 1.235(5) . ?
O2 C14 1.256(5) . ?
O3 C18 1.246(5) . ?
O4 C18 1.253(5) . ?
O4 Mn 2.065(3) 2_:68 ?
C1 C2 1.372(7) . ?
C2 C3 1.364(7) . ?
C3 C4 1.354(7) . ?
C3 C6 1.472(6) . ?
C4 C5 1.381(7) . ?
C6 C10 1.384(6) . ?
C6 C7 1.392(6) . ?
C7 C8 1.364(6) . ?
C9 C10 1.366(7) . ?
C11 C12 1.360(8) . ?
C11 C13 1.379(8) 2_:57 ?
C12 C13 1.349(7) . ?
C12 C14 1.490(6) . ?
C13 C11 1.379(8) 2_:57 ?
C15 C16 1.390(6) . ?
C15 C17 1.379(6) 2_;78 ?
C16 C17 1.384(6) . ?
C16 C18 1.494(6) . ?
C17 C15 1.379(6) 2_;78 ?
