#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:23:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200556.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_7200556
loop_
_publ_author_name
'Gao, Qiang'
'Jiang, Fei-Long'
'Wu, Ming-Yan'
'Huang, You-Gui'
'Yuan, Da-Qiang'
'Wei, Wei'
'Hong, Mao-Chun'
_publ_section_title
;
 Indium(iii)-2,5-pyridine dicarboxylate complexes with mononuclear, 1D
 chain, 2D layer and 3D chiral frameworks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              918
_journal_paper_doi               10.1039/b817972g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C24 H14 Cl2 O8 In2 N4'
_chemical_formula_sum            'C24 H14 Cl2 In2 N4 O8'
_chemical_formula_weight         786.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 114.691(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8599(5)
_cell_length_b                   11.5232(4)
_cell_length_c                   11.6934(6)
_cell_measurement_reflns_used    4119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.1505
_cell_volume                     1329.54(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9794
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.3500
_exptl_crystal_size_mid          0.3500
_exptl_crystal_size_min          0.3000
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0255P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                5815
_reflns_number_total             5920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817972g.txt
_cod_data_source_block           d:\data\gq05-24\a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7200556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.322752(14) 0.756827(13) 0.135046(13) 0.01703(4) Uani 1 1 d . . .
In2 In 0.248461(18) 0.544618(15) 0.546703(17) 0.02870(5) Uani 1 1 d . . .
Cl1 Cl 0.01652(8) 0.54518(11) 0.52178(9) 0.0634(3) Uani 1 1 d . . .
Cl2 Cl 0.35316(13) 0.66132(10) 0.73183(10) 0.0668(3) Uani 1 1 d . . .
O1 O 0.49488(18) 0.86180(17) 0.26245(18) 0.0293(4) Uani 1 1 d . . .
O2 O 0.7200(2) 0.87500(19) 0.3524(2) 0.0399(5) Uani 1 1 d . . .
O3 O 0.4971(2) 0.3405(2) 0.0005(2) 0.0434(6) Uani 1 1 d . . .
O4 O 0.7072(2) 0.36688(17) 0.01850(18) 0.0291(4) Uani 1 1 d . . .
O5 O -0.0453(2) 1.1215(2) -0.0836(2) 0.0489(6) Uani 1 1 d . . .
O6 O -0.20712(19) 1.12273(18) -0.01268(18) 0.0292(4) Uani 1 1 d . . .
O7 O 0.30624(19) 0.69020(16) 0.30397(16) 0.0262(4) Uani 1 1 d . . .
O8 O 0.1834(2) 0.69475(18) 0.4151(2) 0.0376(5) Uani 1 1 d . . .
N1 N 0.5050(2) 0.65185(18) 0.17000(18) 0.0189(4) Uani 1 1 d . . .
N2 N 0.1642(2) 0.86434(18) 0.15794(18) 0.0196(4) Uani 1 1 d . . .
N3 N 0.2029(3) 0.4230(2) 0.3790(2) 0.0395(6) Uani 1 1 d . . .
N4 N 0.4419(2) 0.5251(2) 0.5159(2) 0.0292(5) Uani 1 1 d . . .
C1 C 0.5034(2) 0.5516(2) 0.1135(2) 0.0227(5) Uani 1 1 d . . .
H1 H 0.4208 0.5151 0.0686 0.027 Uiso 1 1 calc R . .
C2 C 0.6209(3) 0.4998(2) 0.1193(2) 0.0236(5) Uani 1 1 d . . .
C3 C 0.7437(3) 0.5528(3) 0.1900(3) 0.0328(6) Uani 1 1 d . . .
H3 H 0.8243 0.5194 0.1962 0.039 Uiso 1 1 calc R . .
C4 C 0.7455(3) 0.6568(3) 0.2520(3) 0.0302(6) Uani 1 1 d . . .
H4 H 0.8271 0.6925 0.3023 0.036 Uiso 1 1 calc R . .
C5 C 0.6239(2) 0.7055(2) 0.2371(2) 0.0209(5) Uani 1 1 d . . .
C6 C 0.6115(3) 0.8233(2) 0.2872(2) 0.0246(5) Uani 1 1 d . . .
C7 C 0.6046(3) 0.3923(2) 0.0413(3) 0.0266(5) Uani 1 1 d . . .
C8 C 0.1259(3) 0.8263(2) 0.2469(2) 0.0195(5) Uani 1 1 d . . .
C9 C 0.0151(3) 0.8720(2) 0.2596(2) 0.0264(6) Uani 1 1 d . . .
H9 H -0.0084 0.8460 0.3231 0.032 Uiso 1 1 calc R . .
C10 C -0.0609(3) 0.9573(2) 0.1764(2) 0.0257(5) Uani 1 1 d . . .
H10 H -0.1374 0.9880 0.1820 0.031 Uiso 1 1 calc R . .
C11 C -0.0212(3) 0.9961(2) 0.0846(2) 0.0216(5) Uani 1 1 d . . .
C12 C 0.0938(2) 0.9482(2) 0.0802(2) 0.0217(5) Uani 1 1 d . . .
H12 H 0.1227 0.9757 0.0207 0.026 Uiso 1 1 calc R . .
C13 C -0.0953(3) 1.0871(2) -0.0130(3) 0.0255(5) Uani 1 1 d . . .
C14 C 0.2122(3) 0.7287(2) 0.3281(2) 0.0215(5) Uani 1 1 d . . .
C15 C 0.0824(4) 0.3737(3) 0.3161(4) 0.0583(10) Uani 1 1 d . . .
H15 H 0.0145 0.3854 0.3436 0.070 Uiso 1 1 calc R . .
C16 C 0.0553(5) 0.3051(4) 0.2102(5) 0.0752(15) Uani 1 1 d . . .
H16 H -0.0288 0.2697 0.1692 0.090 Uiso 1 1 calc R . .
C17 C 0.1520(5) 0.2904(4) 0.1679(4) 0.0747(14) Uani 1 1 d . . .
H17 H 0.1334 0.2485 0.0946 0.090 Uiso 1 1 calc R . .
C18 C 0.2810(5) 0.3386(4) 0.2349(4) 0.0594(10) Uani 1 1 d . . .
H18 H 0.3501 0.3270 0.2089 0.071 Uiso 1 1 calc R . .
C19 C 0.3027(4) 0.4049(3) 0.3426(3) 0.0397(7) Uani 1 1 d . . .
C20 C 0.4370(3) 0.4552(3) 0.4221(3) 0.0320(6) Uani 1 1 d . . .
C21 C 0.5521(4) 0.4315(3) 0.4042(3) 0.0480(9) Uani 1 1 d . . .
H21 H 0.5487 0.3800 0.3418 0.058 Uiso 1 1 calc R . .
C22 C 0.6717(4) 0.4847(4) 0.4796(4) 0.0561(10) Uani 1 1 d . . .
H22 H 0.7498 0.4703 0.4677 0.067 Uiso 1 1 calc R . .
C23 C 0.6756(3) 0.5586(4) 0.5715(3) 0.0495(8) Uani 1 1 d . . .
H23 H 0.7553 0.5969 0.6220 0.059 Uiso 1 1 calc R . .
C24 C 0.5584(3) 0.5753(3) 0.5880(3) 0.0401(8) Uani 1 1 d . . .
H24 H 0.5612 0.6238 0.6525 0.048 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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'
In In -0.7276 1.3100 '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'
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 In1 O6 91.51(8) 2_655 2_545 ?
O4 In1 O7 159.16(7) 2_655 . ?
O6 In1 O7 95.98(7) 2_545 . ?
O4 In1 O1 91.79(8) 2_655 . ?
O6 In1 O1 162.03(7) 2_545 . ?
O7 In1 O1 87.06(7) . . ?
O4 In1 N1 107.14(7) 2_655 . ?
O6 In1 N1 87.60(8) 2_545 . ?
O7 In1 N1 92.62(7) . . ?
O1 In1 N1 74.55(7) . . ?
O4 In1 N2 85.16(7) 2_655 . ?
O6 In1 N2 102.50(8) 2_545 . ?
O7 In1 N2 74.24(7) . . ?
O1 In1 N2 95.37(7) . . ?
N1 In1 N2 164.04(7) . . ?
O8 In2 O2 168.43(9) . 2_646 ?
O8 In2 N4 90.84(8) . . ?
O2 In2 N4 92.80(8) 2_646 . ?
O8 In2 N3 89.49(9) . . ?
O2 In2 N3 81.23(9) 2_646 . ?
N4 In2 N3 71.87(9) . . ?
O8 In2 Cl2 94.72(7) . . ?
O2 In2 Cl2 95.95(7) 2_646 . ?
N4 In2 Cl2 94.43(7) . . ?
N3 In2 Cl2 165.76(8) . . ?
O8 In2 Cl1 84.29(6) . . ?
O2 In2 Cl1 89.32(6) 2_646 . ?
N4 In2 Cl1 164.44(6) . . ?
N3 In2 Cl1 93.26(8) . . ?
Cl2 In2 Cl1 100.68(4) . . ?
C6 O1 In1 116.81(16) . . ?
C6 O2 In2 129.35(18) . 2_656 ?
C7 O4 In1 118.36(17) . 2_645 ?
C13 O6 In1 121.65(16) . 2 ?
C14 O7 In1 117.45(15) . . ?
C14 O8 In2 133.92(17) . . ?
C1 N1 C5 119.9(2) . . ?
C1 N1 In1 124.11(16) . . ?
C5 N1 In1 115.01(16) . . ?
C12 N2 C8 119.4(2) . . ?
C12 N2 In1 125.13(16) . . ?
C8 N2 In1 114.59(16) . . ?
C15 N3 C19 119.9(3) . . ?
C15 N3 In2 123.0(3) . . ?
C19 N3 In2 117.0(2) . . ?
C24 N4 C20 118.9(3) . . ?
C24 N4 In2 123.6(2) . . ?
C20 N4 In2 117.53(19) . . ?
N1 C1 C2 122.1(2) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 C7 124.4(2) . . ?
C1 C2 C7 117.0(2) . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 121.4(2) . . ?
N1 C5 C6 114.8(2) . . ?
C4 C5 C6 123.7(2) . . ?
O1 C6 O2 125.0(2) . . ?
O1 C6 C5 118.3(2) . . ?
O2 C6 C5 116.8(2) . . ?
O3 C7 O4 125.6(3) . . ?
O3 C7 C2 119.4(2) . . ?
O4 C7 C2 114.9(2) . . ?
N2 C8 C9 121.7(2) . . ?
N2 C8 C14 114.6(2) . . ?
C9 C8 C14 123.7(2) . . ?
C8 C9 C10 119.0(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 C13 116.9(2) . . ?
C10 C11 C13 124.6(2) . . ?
N2 C12 C11 122.3(2) . . ?
N2 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
O5 C13 O6 125.7(2) . . ?
O5 C13 C11 119.1(2) . . ?
O6 C13 C11 115.2(2) . . ?
O8 C14 O7 125.5(2) . . ?
O8 C14 C8 116.4(2) . . ?
O7 C14 C8 118.1(2) . . ?
N3 C15 C16 121.8(4) . . ?
N3 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 118.0(4) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
N3 C19 C18 121.0(3) . . ?
N3 C19 C20 117.1(3) . . ?
C18 C19 C20 121.8(3) . . ?
N4 C20 C21 120.9(3) . . ?
N4 C20 C19 116.1(3) . . ?
C21 C20 C19 123.0(3) . . ?
C22 C21 C20 119.3(4) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 118.2(3) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
N4 C24 C23 122.9(3) . . ?
N4 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
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
In1 O4 2.1094(18) 2_655 ?
In1 O6 2.1239(18) 2_545 ?
In1 O7 2.1953(17) . ?
In1 O1 2.2023(18) . ?
In1 N1 2.2072(19) . ?
In1 N2 2.226(2) . ?
In2 O8 2.2253(19) . ?
In2 O2 2.2344(19) 2_646 ?
In2 N4 2.286(2) . ?
In2 N3 2.290(3) . ?
In2 Cl2 2.3939(10) . ?
In2 Cl1 2.4117(8) . ?
O1 C6 1.256(3) . ?
O2 C6 1.255(3) . ?
O2 In2 2.2344(19) 2_656 ?
O3 C7 1.217(4) . ?
O4 C7 1.283(3) . ?
O4 In1 2.1094(18) 2_645 ?
O5 C13 1.228(3) . ?
O6 C13 1.283(3) . ?
O6 In1 2.1239(18) 2 ?
O7 C14 1.249(3) . ?
O8 C14 1.245(3) . ?
N1 C1 1.327(3) . ?
N1 C5 1.348(3) . ?
N2 C12 1.328(3) . ?
N2 C8 1.344(3) . ?
N3 C15 1.331(4) . ?
N3 C19 1.337(4) . ?
N4 C24 1.325(4) . ?
N4 C20 1.344(4) . ?
C1 C2 1.384(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(4) . ?
C2 C7 1.505(3) . ?
C3 C4 1.397(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.506(3) . ?
C8 C9 1.378(3) . ?
C8 C14 1.517(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(3) . ?
C11 C13 1.510(3) . ?
C12 H12 0.9300 . ?
C15 C16 1.394(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.345(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.402(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.406(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.481(5) . ?
C20 C21 1.377(5) . ?
C21 C22 1.373(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
