#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/91/2209157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209157
loop_
_publ_author_name
'Guang-Bo Che'
'Chun-Bo Liu'
_publ_section_title
;
 A new MnII coordination polymer with a double-chain structure
;
_journal_coeditor_code           EZ2004
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1453
_journal_page_last               m1455
_journal_paper_doi               10.1107/S1600536806019647
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C8 H4 O4) (C19 H12 N4)]'
_chemical_formula_moiety         'C27 H16 Mn N4 O4'
_chemical_formula_sum            'C27 H16 Mn N4 O4'
_chemical_formula_weight         515.38
_chemical_name_systematic
;
poly[[(2-phenyl-1H-1,3,7,8,-
tetraazacyclopenta[l]phenanthrene)manganese(II)]-
μ-benzene-1,3-dicarboxylato]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.328(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.390(5)
_cell_length_b                   15.935(5)
_cell_length_c                   18.839(5)
_cell_measurement_reflns_used    18605
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.4
_cell_volume                     4360(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18605
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.3
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.044
_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)+(0.0634P)²+2.055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.109
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                3595
_reflns_number_total             4944
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ez2004.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209157
_cod_database_fobs_code          2209157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.7972(2) 0.25337(18) 0.17220(15) 0.0444(7) Uani d . 1
H H1 0.7753 0.3051 0.1507 0.053 Uiso calc R 1
C C2 0.7636(2) 0.18117(18) 0.13070(16) 0.0541(8) Uani d . 1
H H2 0.7216 0.1851 0.0822 0.065 Uiso calc R 1
C C3 0.7927(2) 0.10466(18) 0.16160(15) 0.0458(7) Uani d . 1
H H3 0.7703 0.0559 0.1346 0.055 Uiso calc R 1
C C4 0.85687(17) 0.10006(15) 0.23441(13) 0.0294(5) Uani d . 1
C C5 0.88930(16) 0.17646(15) 0.27188(12) 0.0272(5) Uani d . 1
C C6 0.95885(16) 0.17628(15) 0.34628(12) 0.0273(5) Uani d . 1
C C7 0.99598(17) 0.10059(16) 0.38220(13) 0.0311(5) Uani d . 1
C C8 1.0624(2) 0.10503(18) 0.45380(15) 0.0435(7) Uani d . 1
H H8 1.0881 0.0564 0.4795 0.052 Uiso calc R 1
C C9 1.0888(2) 0.18174(19) 0.48530(16) 0.0541(8) Uani d . 1
H H9 1.1335 0.1859 0.5326 0.065 Uiso calc R 1
C C10 1.0487(2) 0.25419(19) 0.44656(15) 0.0483(7) Uani d . 1
H H10 1.0674 0.3060 0.4691 0.058 Uiso calc R 1
C C11 0.96138(16) 0.02410(15) 0.34317(13) 0.0291(5) Uani d . 1
C C12 0.89421(17) 0.02476(15) 0.27339(12) 0.0283(5) Uani d . 1
C C13 0.93155(17) -0.10420(16) 0.31284(14) 0.0321(5) Uani d . 1
C C14 0.93247(18) -0.19625(16) 0.31426(14) 0.0357(6) Uani d . 1
C C15 0.9880(2) -0.23718(19) 0.37842(16) 0.0488(7) Uani d . 1
H H15 1.0248 -0.2057 0.4188 0.059 Uiso calc R 1
C C16 0.9895(3) -0.3234(2) 0.38328(19) 0.0636(10) Uani d . 1
H H16 1.0258 -0.3499 0.4271 0.076 Uiso calc R 1
C C17 0.9372(3) -0.3702(2) 0.3230(2) 0.0636(10) Uani d . 1
H H17 0.9383 -0.4285 0.3259 0.076 Uiso calc R 1
C C18 0.8833(3) -0.3312(2) 0.25854(19) 0.0598(9) Uani d . 1
H H18 0.8485 -0.3631 0.2177 0.072 Uiso calc R 1
C C19 0.8806(2) -0.24444(19) 0.25420(16) 0.0483(7) Uani d . 1
H H19 0.8435 -0.2184 0.2105 0.058 Uiso calc R 1
C C20 0.84171(17) 0.41410(15) 0.41599(12) 0.0277(5) Uani d . 1
C C21 0.80534(16) 0.43324(15) 0.47878(12) 0.0272(5) Uani d . 1
C C22 0.85562(16) 0.48345(14) 0.53882(11) 0.0255(5) Uani d . 1
H H22 0.9107 0.5075 0.5389 0.031 Uiso calc R 1
C C23 0.82331(16) 0.49782(14) 0.59892(12) 0.0255(5) Uani d . 1
C C24 0.87878(16) 0.54917(15) 0.66563(12) 0.0281(5) Uani d . 1
C C25 0.74077(18) 0.46191(18) 0.59772(13) 0.0369(6) Uani d . 1
H H25 0.7193 0.4707 0.6378 0.044 Uiso calc R 1
C C26 0.69035(19) 0.4133(2) 0.53787(15) 0.0456(7) Uani d . 1
H H26 0.6348 0.3901 0.5375 0.055 Uiso calc R 1
C C27 0.72237(18) 0.39898(19) 0.47794(14) 0.0390(6) Uani d . 1
H H27 0.6881 0.3664 0.4374 0.047 Uiso calc R 1
N N1 0.85880(14) 0.25225(13) 0.24090(11) 0.0316(5) Uani d . 1
N N2 0.98490(15) 0.25216(13) 0.37894(11) 0.0344(5) Uani d . 1
N N3 0.87488(14) -0.05861(13) 0.25358(11) 0.0322(5) Uani d . 1
N N4 0.98414(14) -0.05725(14) 0.36733(11) 0.0362(5) Uani d . 1
H H4 1.0240 -0.0735 0.4089 0.043 Uiso calc R 1
O O1 0.78898(13) 0.38171(12) 0.35566(9) 0.0388(4) Uani d . 1
O O2 0.92413(13) 0.42863(13) 0.42417(10) 0.0429(5) Uani d . 1
O O3 0.85046(12) 0.55292(11) 0.72126(9) 0.0345(4) Uani d . 1
O O4 0.94784(13) 0.58707(12) 0.66173(10) 0.0414(5) Uani d . 1
Mn Mn1 0.91663(2) 0.36874(2) 0.314549(17) 0.02609(12) Uani d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 123.3(3) ?
N1 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C3 C2 C1 . . 119.5(2) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C2 C3 C4 . . 119.4(2) ?
C2 C3 H3 . . 120.3 ?
C4 C3 H3 . . 120.3 ?
C3 C4 C5 . . 117.5(2) ?
C3 C4 C12 . . 125.6(2) ?
C5 C4 C12 . . 116.9(2) ?
N1 C5 C4 . . 122.5(2) ?
N1 C5 C6 . . 117.1(2) ?
C4 C5 C6 . . 120.3(2) ?
N2 C6 C7 . . 122.3(2) ?
N2 C6 C5 . . 116.6(2) ?
C7 C6 C5 . . 121.1(2) ?
C8 C7 C6 . . 118.1(2) ?
C8 C7 C11 . . 124.5(2) ?
C6 C7 C11 . . 117.4(2) ?
C9 C8 C7 . . 118.9(3) ?
C9 C8 H8 . . 120.5 ?
C7 C8 H8 . . 120.5 ?
C8 C9 C10 . . 119.9(2) ?
C8 C9 H9 . . 120.1 ?
C10 C9 H9 . . 120.1 ?
N2 C10 C9 . . 122.7(3) ?
N2 C10 H10 . . 118.6 ?
C9 C10 H10 . . 118.6 ?
C12 C11 N4 . . 110.5(2) ?
C12 C11 C7 . . 121.2(2) ?
N4 C11 C7 . . 128.3(2) ?
C11 C12 N3 . . 106.0(2) ?
C11 C12 C4 . . 123.1(2) ?
N3 C12 C4 . . 130.9(2) ?
N4 C13 N3 . . 113.3(2) ?
N4 C13 C14 . . 123.8(2) ?
N3 C13 C14 . . 122.9(2) ?
C19 C14 C15 . . 118.3(3) ?
C19 C14 C13 . . 122.8(2) ?
C15 C14 C13 . . 119.0(2) ?
C16 C15 C14 . . 121.2(3) ?
C16 C15 H15 . . 119.4 ?
C14 C15 H15 . . 119.4 ?
C17 C16 C15 . . 119.6(3) ?
C17 C16 H16 . . 120.2 ?
C15 C16 H16 . . 120.2 ?
C18 C17 C16 . . 120.2(3) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C17 C18 C19 . . 120.1(3) ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
C14 C19 C18 . . 120.6(3) ?
C14 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
O2 C20 O1 . . 120.6(2) ?
O2 C20 C21 . . 119.7(2) ?
O1 C20 C21 . . 119.7(2) ?
O2 C20 Mn1 . . 58.01(12) ?
O1 C20 Mn1 . . 62.77(12) ?
C21 C20 Mn1 . . 174.13(17) ?
C27 C21 C22 . . 119.9(2) ?
C27 C21 C20 . . 119.7(2) ?
C22 C21 C20 . . 120.4(2) ?
C21 C22 C23 . . 120.1(2) ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C25 C23 C22 . . 119.3(2) ?
C25 C23 C24 . . 120.1(2) ?
C22 C23 C24 . . 120.6(2) ?
O4 C24 O3 . . 124.2(2) ?
O4 C24 C23 . . 118.3(2) ?
O3 C24 C23 . . 117.5(2) ?
C26 C25 C23 . . 120.7(2) ?
C26 C25 H25 . . 119.6 ?
C23 C25 H25 . . 119.6 ?
C25 C26 C27 . . 120.1(2) ?
C25 C26 H26 . . 119.9 ?
C27 C26 H26 . . 119.9 ?
C21 C27 C26 . . 119.9(2) ?
C21 C27 H27 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C1 N1 C5 . . 117.7(2) ?
C1 N1 Mn1 . . 125.67(18) ?
C5 N1 Mn1 . . 116.56(14) ?
C10 N2 C6 . . 118.1(2) ?
C10 N2 Mn1 . . 123.80(18) ?
C6 N2 Mn1 . . 118.09(15) ?
C13 N3 C12 . . 105.4(2) ?
C13 N4 C11 . . 104.7(2) ?
C13 N4 H4 . . 127.6 ?
C11 N4 H4 . . 127.6 ?
C20 O1 Mn1 . . 88.53(14) ?
C20 O2 Mn1 . . 93.83(14) ?
C24 O3 Mn1 . 6_566 120.84(16) ?
C24 O4 Mn1 . 5_766 162.70(18) ?
O4 Mn1 O3 5_766 6_565 98.59(7) y
O4 Mn1 O2 5_766 . 85.22(7) y
O3 Mn1 O2 6_565 . 112.13(8) y
O4 Mn1 N2 5_766 . 84.82(8) y
O3 Mn1 N2 6_565 . 158.76(7) y
O2 Mn1 N2 . . 89.00(8) y
O4 Mn1 N1 5_766 . 123.62(8) y
O3 Mn1 N1 6_565 . 89.51(7) y
O2 Mn1 N1 . . 141.86(7) y
N2 Mn1 N1 . . 71.50(7) y
O4 Mn1 O1 5_766 . 141.21(7) y
O3 Mn1 O1 6_565 . 89.82(7) y
O2 Mn1 O1 . . 56.80(6) y
N2 Mn1 O1 . . 100.67(7) y
N1 Mn1 O1 . . 94.06(7) y
O4 Mn1 C20 5_766 . 113.23(7) ?
O3 Mn1 C20 6_565 . 103.52(7) ?
O2 Mn1 C20 . . 28.16(7) ?
N2 Mn1 C20 . . 94.18(7) ?
N1 Mn1 C20 . . 118.75(8) ?
O1 Mn1 C20 . . 28.70(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.328(3) ?
C1 C2 . 1.391(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.362(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.402(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.413(3) ?
C4 C12 . 1.425(3) ?
C5 N1 . 1.356(3) ?
C5 C6 . 1.455(3) ?
C6 N2 . 1.356(3) ?
C6 C7 . 1.408(3) ?
C7 C8 . 1.399(3) ?
C7 C11 . 1.432(3) ?
C8 C9 . 1.361(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.396(4) ?
C9 H9 . 0.9300 ?
C10 N2 . 1.326(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.378(3) ?
C11 N4 . 1.380(3) ?
C12 N3 . 1.385(3) ?
C13 N4 . 1.311(3) ?
C13 N3 . 1.375(3) ?
C13 C14 . 1.467(4) ?
C14 C19 . 1.382(4) ?
C14 C15 . 1.391(4) ?
C15 C16 . 1.377(4) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.375(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.371(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.385(4) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 O2 . 1.248(3) ?
C20 O1 . 1.267(3) ?
C20 C21 . 1.498(3) ?
C20 Mn1 . 2.639(2) ?
C21 C27 . 1.384(3) ?
C21 C22 . 1.392(3) ?
C22 C23 . 1.398(3) ?
C22 H22 . 0.9300 ?
C23 C25 . 1.387(3) ?
C23 C24 . 1.506(3) ?
C24 O4 . 1.245(3) ?
C24 O3 . 1.263(3) ?
C25 C26 . 1.376(4) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.392(4) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
N1 Mn1 . 2.312(2) y
N2 Mn1 . 2.277(2) y
N4 H4 . 0.8600 ?
O1 Mn1 . 2.347(2) y
O2 Mn1 . 2.2430(18) y
O3 Mn1 6_566 2.1211(17) y
O4 Mn1 5_766 2.1046(19) y
Mn1 O4 5_766 2.1047(19) ?
Mn1 O3 6_565 2.1211(17) ?
