#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:35:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179537 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/06/4500607.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_4500607
loop_
_publ_author_name
'Zang, Shuang-Quan'
'Fan, Ya-Juan'
'Li, Jia-Bin'
'Hou, Hong-Wei'
'Mak, Thomas C. W.'
_publ_section_title
;
 Halogen Bonding in the Assembly of Coordination Polymers Based on
 5-Iodo-Isophthalic Acid
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3395
_journal_paper_doi               10.1021/cg200022j
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety
'4(C20 H13 I Mn N2 O4), 2(O0.50), 4(O0.50), 2(O)'
_chemical_formula_sum            'C80 H52 I4 Mn4 N8 O21'
_chemical_formula_weight         2188.66
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 103.1730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.2135(5)
_cell_length_b                   13.8853(6)
_cell_length_c                   18.1964(8)
_cell_measurement_reflns_used    6228
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.57
_cell_volume                     2512.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16297
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_correction_T_min  0.7169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.175
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4423
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0561
_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)+(0.1219P)²+7.5322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                3583
_reflns_number_total             4423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200022j_si_002.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4500607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.11855(7) 1.12059(6) 0.67345(5) 0.0286(3) Uani 1 1 d . . .
O1 O 0.9183(4) 1.1299(3) 0.6050(3) 0.0426(10) Uani 1 1 d . . .
O2 O 0.8416(4) 1.1119(3) 0.7074(2) 0.0452(10) Uani 1 1 d . . .
O3 O 0.2067(4) 1.1253(4) 0.5676(3) 0.0524(12) Uani 1 1 d . . .
O4 O 0.3379(4) 1.1221(4) 0.6800(3) 0.0548(13) Uani 1 1 d . . .
O1W O 0.5000 0.453(5) 0.7500 0.29(2) Uani 0.50 2 d SPU . .
O2W O 0.390(3) 0.463(2) 0.5726(18) 0.201(11) Uani 0.50 1 d PU . .
O3W O 0.263(4) 0.458(3) 0.409(2) 0.093(16) Uani 0.21(3) 1 d PU A 1
O3W' O 0.269(4) 0.364(4) 0.417(2) 0.17(3) Uani 0.29(3) 1 d P A 2
N1 N 1.0950(5) 0.9593(3) 0.6647(3) 0.0389(11) Uani 1 1 d . . .
N2 N 1.1125(6) 0.2840(4) 0.6804(4) 0.0540(14) Uani 1 1 d . . .
C1 C 0.5369(6) 1.1369(5) 0.4680(4) 0.0466(16) Uani 1 1 d . . .
C2 C 0.6656(6) 1.1328(5) 0.5127(4) 0.0421(15) Uani 1 1 d . . .
H2 H 0.7396 1.1352 0.4910 0.051 Uiso 1 1 calc R . .
C3 C 0.6833(5) 1.1252(4) 0.5904(3) 0.0323(12) Uani 1 1 d . . .
C4 C 0.5730(5) 1.1219(4) 0.6222(3) 0.0341(12) Uani 1 1 d . . .
H4 H 0.5853 1.1173 0.6743 0.041 Uiso 1 1 calc R . .
C5 C 0.4425(6) 1.1256(4) 0.5765(3) 0.0376(13) Uani 1 1 d . . .
C6 C 0.4243(6) 1.1318(5) 0.4990(4) 0.0446(15) Uani 1 1 d . . .
H6 H 0.3383 1.1325 0.4680 0.054 Uiso 1 1 calc R . .
C7 C 0.8248(5) 1.1226(4) 0.6382(3) 0.0311(12) Uani 1 1 d . . .
C8 C 0.3229(6) 1.1240(4) 0.6104(3) 0.0377(13) Uani 1 1 d . . .
C9 C 1.1558(6) 0.9027(5) 0.7213(4) 0.0469(15) Uani 1 1 d . . .
H9 H 1.2048 0.9314 0.7652 0.056 Uiso 1 1 calc R . .
C10 C 1.1498(7) 0.8037(5) 0.7180(4) 0.0525(17) Uani 1 1 d . . .
H10 H 1.1926 0.7673 0.7594 0.063 Uiso 1 1 calc R . .
C11 C 1.0798(7) 0.7582(5) 0.6529(4) 0.0487(16) Uani 1 1 d . . .
C12 C 1.0165(8) 0.8173(5) 0.5943(4) 0.0568(18) Uani 1 1 d . . .
H12 H 0.9677 0.7907 0.5495 0.068 Uiso 1 1 calc R . .
C13 C 1.0264(8) 0.9159(5) 0.6028(4) 0.0510(16) Uani 1 1 d . . .
H13 H 0.9825 0.9543 0.5629 0.061 Uiso 1 1 calc R . .
C14 C 1.0720(10) 0.6546(6) 0.6451(6) 0.071(2) Uani 1 1 d . . .
H14 H 1.0248 0.6313 0.5987 0.085 Uiso 1 1 calc R . .
C15 C 1.1225(9) 0.5913(6) 0.6946(5) 0.071(2) Uani 1 1 d . . .
H15 H 1.1689 0.6149 0.7410 0.085 Uiso 1 1 calc R . .
C16 C 1.1165(8) 0.4845(6) 0.6871(5) 0.0620(19) Uani 1 1 d . . .
C17 C 1.1755(9) 0.4306(5) 0.7489(5) 0.067(2) Uani 1 1 d . . .
H17 H 1.2180 0.4605 0.7937 0.080 Uiso 1 1 calc R . .
C18 C 1.1712(8) 0.3324(5) 0.7439(5) 0.062(2) Uani 1 1 d . . .
H18 H 1.2109 0.2969 0.7865 0.075 Uiso 1 1 calc R . .
C19 C 1.0544(10) 0.3359(5) 0.6210(5) 0.068(2) Uani 1 1 d . . .
H19 H 1.0121 0.3048 0.5767 0.081 Uiso 1 1 calc R . .
C20 C 1.0551(10) 0.4377(6) 0.6232(5) 0.075(2) Uani 1 1 d . . .
H20 H 1.0132 0.4727 0.5807 0.089 Uiso 1 1 calc R . .
I1 I 0.51086(6) 1.14795(6) 0.35088(3) 0.0884(3) 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'
I I -0.4742 1.8119 '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
O2 Mn1 O1 122.26(17) 2_756 .
O2 Mn1 O4 89.40(17) 2_756 1_655
O1 Mn1 O4 148.24(17) . 1_655
O2 Mn1 N1 90.46(18) 2_756 .
O1 Mn1 N1 86.94(18) . .
O4 Mn1 N1 95.94(19) 1_655 .
O2 Mn1 N2 90.1(2) 2_756 1_565
O1 Mn1 N2 86.4(2) . 1_565
O4 Mn1 N2 91.6(2) 1_655 1_565
N1 Mn1 N2 172.5(2) . 1_565
O2 Mn1 O3 146.84(16) 2_756 1_655
O1 Mn1 O3 90.90(16) . 1_655
O4 Mn1 O3 57.47(16) 1_655 1_655
N1 Mn1 O3 91.43(19) . 1_655
N2 Mn1 O3 92.2(2) 1_565 1_655
O2 Mn1 C8 117.81(18) 2_756 1_655
O1 Mn1 C8 119.91(18) . 1_655
O4 Mn1 C8 28.43(18) 1_655 1_655
N1 Mn1 C8 94.04(19) . 1_655
N2 Mn1 C8 92.4(2) 1_565 1_655
O3 Mn1 C8 29.05(17) 1_655 1_655
C7 O1 Mn1 116.7(4) . .
C7 O2 Mn1 169.5(4) . 2_756
C8 O3 Mn1 88.5(4) . 1_455
C8 O4 Mn1 93.2(4) . 1_455
C13 N1 C9 116.8(5) . .
C13 N1 Mn1 122.5(4) . .
C9 N1 Mn1 120.6(4) . .
C19 N2 C18 117.1(7) . .
C19 N2 Mn1 120.7(6) . 1_545
C18 N2 Mn1 122.1(5) . 1_545
C2 C1 C6 121.5(6) . .
C2 C1 I1 119.0(5) . .
C6 C1 I1 119.4(5) . .
C1 C2 C3 119.2(5) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 120.1(5) . .
C4 C3 C7 121.6(5) . .
C2 C3 C7 118.3(5) . .
C3 C4 C5 120.5(5) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 C4 119.7(5) . .
C6 C5 C8 119.4(5) . .
C4 C5 C8 120.9(5) . .
C5 C6 C1 119.0(6) . .
C5 C6 H6 120.5 . .
C1 C6 H6 120.5 . .
O2 C7 O1 123.9(5) . .
O2 C7 C3 118.8(5) . .
O1 C7 C3 117.3(5) . .
O4 C8 O3 120.8(5) . .
O4 C8 C5 120.0(5) . .
O3 C8 C5 119.2(5) . .
O4 C8 Mn1 58.3(3) . 1_455
O3 C8 Mn1 62.4(3) . 1_455
C5 C8 Mn1 178.4(4) . 1_455
N1 C9 C10 123.2(6) . .
N1 C9 H9 118.4 . .
C10 C9 H9 118.4 . .
C9 C10 C11 120.0(6) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 116.6(6) . .
C12 C11 C14 120.6(7) . .
C10 C11 C14 122.8(7) . .
C13 C12 C11 119.5(7) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
N1 C13 C12 123.9(6) . .
N1 C13 H13 118.1 . .
C12 C13 H13 118.1 . .
C15 C14 C11 127.7(10) . .
C15 C14 H14 116.2 . .
C11 C14 H14 116.2 . .
C14 C15 C16 128.3(9) . .
C14 C15 H15 115.9 . .
C16 C15 H15 115.9 . .
C20 C16 C17 118.2(8) . .
C20 C16 C15 123.8(8) . .
C17 C16 C15 118.0(8) . .
C18 C17 C16 119.3(8) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
N2 C18 C17 123.7(8) . .
N2 C18 H18 118.2 . .
C17 C18 H18 118.2 . .
N2 C19 C20 121.5(9) . .
N2 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
C16 C20 C19 120.2(8) . .
C16 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.117(4) 2_756
Mn1 O1 2.142(4) .
Mn1 O4 2.217(4) 1_655
Mn1 N1 2.254(5) .
Mn1 N2 2.274(6) 1_565
Mn1 O3 2.306(5) 1_655
Mn1 C8 2.600(6) 1_655
O1 C7 1.245(7) .
O2 C7 1.240(7) .
O2 Mn1 2.117(4) 2_756
O3 C8 1.263(7) .
O3 Mn1 2.306(5) 1_455
O4 C8 1.240(8) .
O4 Mn1 2.217(4) 1_455
N1 C13 1.328(8) .
N1 C9 1.331(8) .
N2 C19 1.322(10) .
N2 C18 1.353(11) .
N2 Mn1 2.274(6) 1_545
C1 C2 1.380(9) .
C1 C6 1.392(9) .
C1 I1 2.093(6) .
C2 C3 1.389(8) .
C2 H2 0.9300 .
C3 C4 1.379(8) .
C3 C7 1.508(7) .
C4 C5 1.402(8) .
C4 H4 0.9300 .
C5 C6 1.384(9) .
C5 C8 1.489(8) .
C6 H6 0.9300 .
C8 Mn1 2.600(6) 1_455
C9 C10 1.376(10) .
C9 H9 0.9300 .
C10 C11 1.389(10) .
C10 H10 0.9300 .
C11 C12 1.383(10) .
C11 C14 1.446(10) .
C12 C13 1.380(10) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.280(12) .
C14 H14 0.9300 .
C15 C16 1.488(12) .
C15 H15 0.9300 .
C16 C20 1.355(12) .
C16 C17 1.371(12) .
C17 C18 1.366(11) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.415(12) .
C19 H19 0.9300 .
C20 H20 0.9300 .
