#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:23:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200552.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_7200552
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         'C17 H19 Cl3 In N3 O7'
_chemical_formula_sum            'C17 H19 Cl3 In N3 O7'
_chemical_formula_weight         598.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 116.494(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.732(4)
_cell_length_b                   10.328(3)
_cell_length_c                   15.061(4)
_cell_measurement_reflns_used    5578
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.4448
_cell_volume                     2190.1(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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16468
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Corlorless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1400
_exptl_crystal_size_min          0.1100
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0273P)²+1.4619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                4394
_reflns_number_total             4947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817972g.txt
_cod_data_source_block           d:\data\6-6-10\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_cell_volume        2190.2(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7200552
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
In1 In 0.738546(10) 0.404785(14) 0.339111(11) 0.02882(6) Uani 1 1 d . . .
Cl1 Cl 0.70610(5) 0.17556(6) 0.33000(5) 0.04791(16) Uani 1 1 d . . .
Cl2 Cl 0.82026(5) 0.39541(6) 0.23204(5) 0.04581(15) Uani 1 1 d . . .
Cl3 Cl 0.87948(5) 0.41306(7) 0.49690(5) 0.05068(17) Uani 1 1 d . . .
O1 O 0.73112(10) 0.61682(15) 0.33012(11) 0.0323(4) Uani 1 1 d . . .
O2 O 0.64559(12) 0.78940(16) 0.25604(14) 0.0463(5) Uani 1 1 d . . .
O3 O 0.30574(12) 0.3611(2) -0.06443(13) 0.0506(5) Uani 1 1 d . . .
O4 O 0.38338(16) 0.1974(2) 0.03501(17) 0.0679(6) Uani 1 1 d . . .
O5 O 0.65134(13) 0.43595(18) 0.42208(13) 0.0432(4) Uani 1 1 d . . .
O6 O 0.5642(2) 0.5064(3) 0.6134(2) 0.1040(10) Uani 1 1 d . . .
O7 O 0.66491(19) 0.3101(2) 0.57921(16) 0.0701(6) Uani 1 1 d . . .
N1 N 0.59539(12) 0.45509(17) 0.21087(13) 0.0270(4) Uani 1 1 d . . .
N2 N 0.85001(13) 0.7867(2) 0.46592(15) 0.0364(4) Uani 1 1 d . . .
N3 N 1.17571(14) 1.2108(2) 0.81474(15) 0.0397(5) Uani 1 1 d . . .
C1 C 0.65632(15) 0.6723(2) 0.26406(16) 0.0302(5) Uani 1 1 d . . .
C2 C 0.57892(14) 0.5826(2) 0.19549(15) 0.0268(4) Uani 1 1 d . . .
C3 C 0.49508(15) 0.6293(2) 0.12141(17) 0.0332(5) Uani 1 1 d . . .
H3 H 0.4842 0.7179 0.1124 0.040 Uiso 1 1 calc R . .
C4 C 0.42737(15) 0.5417(2) 0.06065(17) 0.0334(5) Uani 1 1 d . . .
H4 H 0.3710 0.5710 0.0092 0.040 Uiso 1 1 calc R . .
C5 C 0.44411(15) 0.4107(2) 0.07695(16) 0.0289(4) Uani 1 1 d . . .
C6 C 0.52929(15) 0.3708(2) 0.15416(16) 0.0295(5) Uani 1 1 d . . .
H6 H 0.5406 0.2828 0.1667 0.035 Uiso 1 1 calc R . .
C7 C 0.37395(16) 0.3109(2) 0.01300(17) 0.0360(5) Uani 1 1 d . . .
C8 C 0.82470(16) 0.9096(2) 0.46413(18) 0.0369(5) Uani 1 1 d . . .
H8 H 0.7658 0.9375 0.4163 0.044 Uiso 1 1 calc R . .
C9 C 0.88514(15) 0.9959(2) 0.53274(17) 0.0342(5) Uani 1 1 d . . .
H9 H 0.8668 1.0817 0.5317 0.041 Uiso 1 1 calc R . .
C10 C 0.97373(14) 0.9548(2) 0.60373(16) 0.0287(4) Uani 1 1 d . . .
C11 C 0.99759(17) 0.8258(2) 0.60123(19) 0.0400(6) Uani 1 1 d . . .
H11 H 1.0567 0.7953 0.6466 0.048 Uiso 1 1 calc R . .
C12 C 0.93401(18) 0.7432(2) 0.5319(2) 0.0440(6) Uani 1 1 d . . .
H12 H 0.9498 0.6566 0.5312 0.053 Uiso 1 1 calc R . .
C13 C 1.04211(15) 1.0439(2) 0.67901(16) 0.0296(4) Uani 1 1 d . . .
C14 C 1.03096(16) 1.1769(2) 0.66965(17) 0.0367(5) Uani 1 1 d . . .
H14 H 0.9778 1.2125 0.6174 0.044 Uiso 1 1 calc R . .
C15 C 1.09935(17) 1.2568(2) 0.73847(19) 0.0411(6) Uani 1 1 d . . .
H15 H 1.0914 1.3460 0.7309 0.049 Uiso 1 1 calc R . .
C16 C 1.1853(2) 1.0846(3) 0.8254(2) 0.0567(8) Uani 1 1 d . . .
H16 H 1.2380 1.0522 0.8799 0.068 Uiso 1 1 calc R . .
C17 C 1.12118(18) 0.9975(3) 0.7600(2) 0.0527(7) Uani 1 1 d . . .
H17 H 1.1311 0.9089 0.7703 0.063 Uiso 1 1 calc R . .
H5B H 0.6665 0.3936 0.4777 0.063 Uiso 1 1 d R . .
H2 H 0.8119 0.7284 0.4219 0.063 Uiso 1 1 d R . .
H6A H 0.5028 0.5064 0.5730 0.063 Uiso 1 1 d R . .
H3A H 0.2652 0.3104 -0.0982 0.063 Uiso 1 1 d R . .
H5A H 0.6434 0.5194 0.4309 0.063 Uiso 1 1 d R . .
H6B H 0.5775 0.5730 0.6499 0.063 Uiso 1 1 d R . .
H7A H 0.6384 0.3643 0.6001 0.063 Uiso 1 1 d R . .
H7B H 0.7125 0.2688 0.6240 0.063 Uiso 1 1 d 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'
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'
Cl Cl 0.1484 0.1585 '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'
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 In1 O5 82.12(6) . . ?
O1 In1 N1 73.43(6) . . ?
O5 In1 N1 79.71(7) . . ?
O1 In1 Cl1 166.35(4) . . ?
O5 In1 Cl1 90.34(5) . . ?
N1 In1 Cl1 94.10(5) . . ?
O1 In1 Cl3 91.46(4) . . ?
O5 In1 Cl3 88.17(6) . . ?
N1 In1 Cl3 161.70(5) . . ?
Cl1 In1 Cl3 99.69(2) . . ?
O1 In1 Cl2 91.59(5) . . ?
O5 In1 Cl2 171.80(5) . . ?
N1 In1 Cl2 93.49(5) . . ?
Cl1 In1 Cl2 94.75(2) . . ?
Cl3 In1 Cl2 97.27(4) . . ?
C1 O1 In1 119.80(13) . . ?
C7 O3 H3A 114.5 . . ?
In1 O5 H5B 119.0 . . ?
In1 O5 H5A 112.5 . . ?
H5B O5 H5A 109.6 . . ?
H6A O6 H6B 109.0 . . ?
H7A O7 H7B 116.0 . . ?
C6 N1 C2 119.65(18) . . ?
C6 N1 In1 126.02(15) . . ?
C2 N1 In1 114.32(13) . . ?
C8 N2 C12 121.8(2) . . ?
C8 N2 H2 122.1 . . ?
C12 N2 H2 116.1 . . ?
C16 N3 C15 118.2(2) . . ?
O2 C1 O1 123.8(2) . . ?
O2 C1 C2 120.42(19) . . ?
O1 C1 C2 115.77(19) . . ?
N1 C2 C3 121.59(19) . . ?
N1 C2 C1 116.67(18) . . ?
C3 C2 C1 121.74(19) . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 118.43(19) . . ?
C4 C5 C7 122.1(2) . . ?
C6 C5 C7 119.5(2) . . ?
N1 C6 C5 121.9(2) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
O4 C7 O3 126.1(2) . . ?
O4 C7 C5 121.6(2) . . ?
O3 C7 C5 112.4(2) . . ?
N2 C8 C9 120.3(2) . . ?
N2 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 117.5(2) . . ?
C11 C10 C13 120.23(19) . . ?
C9 C10 C13 122.2(2) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N2 C12 C11 120.2(2) . . ?
N2 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C17 C13 C14 117.2(2) . . ?
C17 C13 C10 121.3(2) . . ?
C14 C13 C10 121.49(19) . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 122.4(2) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N3 C16 C17 123.4(2) . . ?
N3 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C13 119.1(2) . . ?
C16 C17 H17 120.4 . . ?
C13 C17 H17 120.4 . . ?
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
In1 O1 2.1940(16) . ?
In1 O5 2.2532(18) . ?
In1 N1 2.2785(17) . ?
In1 Cl1 2.4129(8) . ?
In1 Cl3 2.4228(8) . ?
In1 Cl2 2.4723(8) . ?
O1 C1 1.288(3) . ?
O2 C1 1.220(3) . ?
O3 C7 1.290(3) . ?
O3 H3A 0.8064 . ?
O4 C7 1.209(3) . ?
O5 H5B 0.8789 . ?
O5 H5A 0.8900 . ?
O6 H6A 0.8824 . ?
O6 H6B 0.8466 . ?
O7 H7A 0.8386 . ?
O7 H7B 0.8642 . ?
N1 C6 1.333(3) . ?
N1 C2 1.342(3) . ?
N2 C8 1.327(3) . ?
N2 C12 1.328(3) . ?
N2 H2 0.8976 . ?
N3 C16 1.314(4) . ?
N3 C15 1.326(3) . ?
C1 C2 1.512(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(3) . ?
C5 C7 1.503(3) . ?
C6 H6 0.9300 . ?
C8 C9 1.375(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(3) . ?
C10 C13 1.484(3) . ?
C11 C12 1.373(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C17 1.382(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A N3 0.81 1.76 2.566(3) 172.7 1_444
O5 H5A O4 0.89 2.00 2.885(3) 170.9 2_655
O6 H6B O2 0.85 2.05 2.872(3) 164.3 4_576
O7 H7B Cl2 0.86 2.44 3.280(2) 165.3 4_566
O5 H5B O7 0.88 1.76 2.624(3) 165.2 .
N2 H2 O1 0.90 1.81 2.710(2) 177.3 .
O7 H7A O6 0.84 1.94 2.759(4) 165.0 .
