#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/26/7112620.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_7112620
loop_
_publ_author_name
'Xin Ming Wang'
'Rui Qing Fan'
'Liang Sheng Qiang'
'Wei Qi Li'
'Ping Wang'
'Hui Jie Zhang'
'Yu Lin Yang'
_publ_section_title
;
 Tunable luminescence from rare 2D Ga(III)/In(III) coordination polymers
 coexisting with three different conjugated system aromatic ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              5023
_journal_paper_doi               10.1039/C3CC48867E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C30 H19 In N2 O6.5'
_chemical_formula_weight         626.29
_chemical_name_systematic
; 
 ? 
;
_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                 110.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.347(4)
_cell_length_b                   10.869(2)
_cell_length_c                   25.052(5)
_cell_measurement_reflns_used    23328
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.99
_cell_volume                     5197(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23328
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.9358
_exptl_absorpt_correction_T_min  0.7755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                3724
_reflns_number_total             5893
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7112273
_cod_data_source_file            c3cc48867e2.cif
_cod_data_source_block           w1
_cod_original_cell_volume        5196.5(18)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C30 H19 In N2 O6.50'
_cod_database_code               7112620
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_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
In1 In -0.14774(2) 1.37520(3) -0.136654(17) 0.03934(16) Uani 1 1 d .
O1 O -0.0884(2) 1.5590(4) -0.1245(2) 0.0544(11) Uani 1 1 d .
O2 O -0.2010(2) 1.5515(3) -0.17357(18) 0.0504(11) Uani 1 1 d .
O3 O -0.1909(3) 1.2940(4) -0.21960(19) 0.0619(13) Uani 1 1 d .
O4 O -0.0948(3) 1.3775(7) -0.2179(3) 0.099(2) Uani 1 1 d .
O5 O -0.0390(3) 1.2943(4) -0.0797(2) 0.0587(12) Uani 1 1 d .
O6 O -0.1325(2) 1.1813(4) -0.10448(19) 0.0543(11) Uani 1 1 d .
N1 N -0.2588(3) 1.3325(5) -0.1332(2) 0.0501(12) Uani 1 1 d .
N2 N -0.1511(3) 1.4320(5) -0.0486(2) 0.0511(13) Uani 1 1 d .
C1 C -0.2015(3) 1.8214(5) -0.1729(2) 0.0474(15) Uani 1 1 d .
C2 C -0.1443(3) 1.7466(5) -0.1671(2) 0.0481(15) Uani 1 1 d .
C3 C -0.0867(4) 1.7908(6) -0.1787(3) 0.0555(16) Uani 1 1 d .
H3A H -0.0485 1.7395 -0.1740 0.067 Uiso 1 1 calc R
C4 C -0.0856(4) 1.9106(6) -0.1971(3) 0.064(2) Uani 1 1 d .
H4A H -0.0471 1.9400 -0.2051 0.076 Uiso 1 1 calc R
C5 C -0.1428(5) 1.9862(6) -0.2035(3) 0.065(2) Uani 1 1 d .
H5A H -0.1430 2.0666 -0.2162 0.078 Uiso 1 1 calc R
C6 C -0.1989(4) 1.9429(5) -0.1911(3) 0.0564(17) Uani 1 1 d .
H6A H -0.2363 1.9954 -0.1947 0.068 Uiso 1 1 calc R
C7 C -0.2623(4) 1.7806(5) -0.1567(3) 0.0500(15) Uani 1 1 d .
C8 C -0.3322(4) 1.7881(5) -0.1940(3) 0.0505(15) Uani 1 1 d .
C9 C -0.3867(5) 1.7546(7) -0.1751(3) 0.069(2) Uani 1 1 d .
H9A H -0.4328 1.7615 -0.1998 0.083 Uiso 1 1 calc R
C10 C -0.3732(5) 1.7114(7) -0.1205(4) 0.077(2) Uani 1 1 d .
H10A H -0.4098 1.6864 -0.1088 0.092 Uiso 1 1 calc R
C11 C -0.3047(5) 1.7055(7) -0.0833(3) 0.075(2) Uani 1 1 d .
H11A H -0.2949 1.6787 -0.0461 0.089 Uiso 1 1 calc R
C12 C -0.2519(4) 1.7394(6) -0.1017(3) 0.0614(19) Uani 1 1 d .
H12A H -0.2062 1.7348 -0.0762 0.074 Uiso 1 1 calc R
C13 C -0.1441(3) 1.6115(5) -0.1539(3) 0.0473(14) Uani 1 1 d .
C14 C -0.1489(4) 1.3235(7) -0.2446(3) 0.0576(17) Uani 1 1 d .
C15 C -0.0312(3) 1.0935(5) -0.0386(2) 0.0408(13) Uani 1 1 d .
C16 C 0.0279(3) 1.1171(5) 0.0085(3) 0.0455(14) Uani 1 1 d .
H16A H 0.0465 1.1962 0.0145 0.055 Uiso 1 1 calc R
C17 C 0.0596(3) 1.0254(5) 0.0464(3) 0.0467(14) Uani 1 1 d .
H17A H 0.0999 1.0422 0.0773 0.056 Uiso 1 1 calc R
C18 C -0.0689(4) 1.1944(5) -0.0768(3) 0.0483(15) Uani 1 1 d .
C19 C -0.3115(4) 1.2805(7) -0.1744(3) 0.065(2) Uani 1 1 d .
H19A H -0.3051 1.2590 -0.2082 0.077 Uiso 1 1 calc R
C20 C -0.3765(4) 1.2570(9) -0.1687(4) 0.087(3) Uani 1 1 d .
H20A H -0.4124 1.2198 -0.1981 0.104 Uiso 1 1 calc R
C21 C -0.3861(5) 1.2896(10) -0.1196(4) 0.090(3) Uani 1 1 d .
H21A H -0.4291 1.2747 -0.1155 0.108 Uiso 1 1 calc R
C22 C -0.3330(4) 1.3447(7) -0.0756(3) 0.065(2) Uani 1 1 d .
C23 C -0.2691(3) 1.3640(5) -0.0850(3) 0.0500(15) Uani 1 1 d .
C24 C -0.3386(5) 1.3759(8) -0.0227(4) 0.081(3) Uani 1 1 d .
H24A H -0.3808 1.3620 -0.0171 0.097 Uiso 1 1 calc R
C25 C -0.2848(6) 1.4252(8) 0.0202(4) 0.082(3) Uani 1 1 d .
H25A H -0.2906 1.4458 0.0543 0.098 Uiso 1 1 calc R
C26 C -0.2189(4) 1.4458(6) 0.0132(3) 0.0599(18) Uani 1 1 d .
C27 C -0.1590(5) 1.4929(7) 0.0563(4) 0.077(2) Uani 1 1 d .
H27A H -0.1611 1.5118 0.0920 0.092 Uiso 1 1 calc R
C28 C -0.0989(5) 1.5104(8) 0.0458(4) 0.084(3) Uani 1 1 d .
H28A H -0.0594 1.5419 0.0738 0.101 Uiso 1 1 calc R
C29 C -0.0971(4) 1.4808(7) -0.0070(3) 0.068(2) Uani 1 1 d .
H29A H -0.0560 1.4957 -0.0142 0.081 Uiso 1 1 calc R
C30 C -0.2113(4) 1.4160(5) -0.0393(3) 0.0494(15) Uani 1 1 d .
OW1 O 0.0000 0.4562(10) 0.2500 0.182(7) Uani 1 2 d S
HW1A H -0.0328 0.4501 0.2635 0.274 Uiso 0.50 1 d PR
HW1B H 0.0038 0.3889 0.2340 0.274 Uiso 0.50 1 d PR
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'
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
O3 In1 O2 88.58(16) . .
O3 In1 O6 85.43(16) . .
O2 In1 O6 160.33(17) . .
O3 In1 O1 120.38(18) . .
O2 In1 O1 57.81(16) . .
O6 In1 O1 140.30(16) . .
O3 In1 N2 153.6(2) . .
O2 In1 N2 89.77(18) . .
O6 In1 N2 87.34(18) . .
O1 In1 N2 80.22(18) . .
O3 In1 N1 82.9(2) . .
O2 In1 N1 81.36(17) . .
O6 In1 N1 79.31(18) . .
O1 In1 N1 129.64(18) . .
N2 In1 N1 70.72(19) . .
O3 In1 O5 114.69(18) . .
O2 In1 O5 142.25(16) . .
O6 In1 O5 56.33(16) . .
O1 In1 O5 84.48(15) . .
N2 In1 O5 81.56(18) . .
N1 In1 O5 128.51(17) . .
O3 In1 C13 105.67(18) . .
O2 In1 C13 29.07(17) . .
O6 In1 C13 167.84(18) . .
O1 In1 C13 28.74(17) . .
N2 In1 C13 84.7(2) . .
N1 In1 C13 106.54(19) . .
O5 In1 C13 113.22(18) . .
O3 In1 C18 101.95(18) . .
O2 In1 C18 168.75(18) . .
O6 In1 C18 28.01(18) . .
O1 In1 C18 112.46(19) . .
N2 In1 C18 82.57(18) . .
N1 In1 C18 103.7(2) . .
O5 In1 C18 28.36(18) . .
C13 In1 C18 141.0(2) . .
C13 O1 In1 89.5(4) . .
C13 O2 In1 92.0(3) . .
C14 O3 In1 104.8(4) . .
C18 O5 In1 89.2(4) . .
C18 O6 In1 94.6(4) . .
C19 N1 C23 118.2(6) . .
C19 N1 In1 125.9(5) . .
C23 N1 In1 115.9(4) . .
C29 N2 C30 118.2(6) . .
C29 N2 In1 124.2(5) . .
C30 N2 In1 117.6(4) . .
C2 C1 C6 117.5(6) . .
C2 C1 C7 122.7(5) . .
C6 C1 C7 119.6(6) . .
C1 C2 C3 121.0(6) . .
C1 C2 C13 122.2(6) . .
C3 C2 C13 116.5(6) . .
C4 C3 C2 120.6(7) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C5 119.0(7) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C6 C5 C4 120.3(6) . .
C6 C5 H5A 119.9 . .
C4 C5 H5A 119.9 . .
C5 C6 C1 121.8(7) . .
C5 C6 H6A 119.1 . .
C1 C6 H6A 119.1 . .
C12 C7 C8 116.5(7) . .
C12 C7 C1 120.5(6) . .
C8 C7 C1 122.9(6) . .
C9 C8 C7 120.0(6) . .
C9 C8 C14 117.5(7) . 4_454
C7 C8 C14 122.4(6) . 4_454
C10 C9 C8 121.0(8) . .
C10 C9 H9A 119.5 . .
C8 C9 H9A 119.5 . .
C11 C10 C9 119.3(8) . .
C11 C10 H10A 120.3 . .
C9 C10 H10A 120.3 . .
C12 C11 C10 119.4(7) . .
C12 C11 H11A 120.3 . .
C10 C11 H11A 120.3 . .
C11 C12 C7 123.8(8) . .
C11 C12 H12A 118.1 . .
C7 C12 H12A 118.1 . .
O1 C13 O2 120.7(5) . .
O1 C13 C2 120.4(5) . .
O2 C13 C2 118.9(5) . .
O1 C13 In1 61.8(3) . .
O2 C13 In1 59.0(3) . .
C2 C13 In1 177.0(4) . .
O4 C14 O3 119.0(7) . .
O4 C14 C8 123.2(8) . 4_444
O3 C14 C8 117.8(6) . 4_444
C16 C15 C17 118.9(5) . 5_575
C16 C15 C18 121.0(5) . .
C17 C15 C18 119.7(5) 5_575 .
C17 C16 C15 121.1(5) . .
C17 C16 H16A 119.5 . .
C15 C16 H16A 119.5 . .
C16 C17 C15 120.0(5) . 5_575
C16 C17 H17A 120.0 . .
C15 C17 H17A 120.0 5_575 .
O6 C18 O5 119.7(5) . .
O6 C18 C15 118.6(6) . .
O5 C18 C15 121.6(6) . .
O6 C18 In1 57.4(3) . .
O5 C18 In1 62.4(3) . .
C15 C18 In1 172.0(5) . .
N1 C19 C20 122.3(8) . .
N1 C19 H19A 118.9 . .
C20 C19 H19A 118.9 . .
C21 C20 C19 118.8(8) . .
C21 C20 H20A 120.6 . .
C19 C20 H20A 120.6 . .
C20 C21 C22 121.2(8) . .
C20 C21 H21A 119.4 . .
C22 C21 H21A 119.4 . .
C21 C22 C24 124.0(8) . .
C21 C22 C23 116.1(8) . .
C24 C22 C23 119.9(8) . .
N1 C23 C22 123.5(7) . .
N1 C23 C30 118.5(6) . .
C22 C23 C30 118.0(6) . .
C25 C24 C22 122.4(8) . .
C25 C24 H24A 118.8 . .
C22 C24 H24A 118.8 . .
C24 C25 C26 120.0(8) . .
C24 C25 H25A 120.0 . .
C26 C25 H25A 120.0 . .
C30 C26 C27 116.9(7) . .
C30 C26 C25 119.2(8) . .
C27 C26 C25 123.9(8) . .
C28 C27 C26 120.0(8) . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C27 C28 C29 118.8(8) . .
C27 C28 H28A 120.6 . .
C29 C28 H28A 120.6 . .
N2 C29 C28 123.7(8) . .
N2 C29 H29A 118.1 . .
C28 C29 H29A 118.1 . .
N2 C30 C26 122.3(7) . .
N2 C30 C23 117.2(6) . .
C26 C30 C23 120.5(6) . .
HW1A OW1 HW1B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O3 2.146(4) .
In1 O2 2.238(4) .
In1 O6 2.239(4) .
In1 O1 2.300(4) .
In1 N2 2.315(5) .
In1 N1 2.338(5) .
In1 O5 2.348(5) .
In1 C13 2.610(6) .
In1 C18 2.648(6) .
O1 C13 1.255(7) .
O2 C13 1.269(7) .
O3 C14 1.265(9) .
O4 C14 1.222(9) .
O5 C18 1.258(7) .
O6 C18 1.248(8) .
N1 C19 1.329(8) .
N1 C23 1.341(8) .
N2 C29 1.333(9) .
N2 C30 1.336(8) .
C1 C2 1.386(9) .
C1 C6 1.404(8) .
C1 C7 1.496(9) .
C2 C3 1.387(9) .
C2 C13 1.504(8) .
C3 C4 1.385(9) .
C3 H3A 0.9300 .
C4 C5 1.389(11) .
C4 H4A 0.9300 .
C5 C6 1.365(11) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C12 1.393(9) .
C7 C8 1.407(9) .
C8 C9 1.395(10) .
C8 C14 1.501(9) 4_454
C9 C10 1.383(11) .
C9 H9A 0.9300 .
C10 C11 1.382(12) .
C10 H10A 0.9300 .
C11 C12 1.358(11) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C14 C8 1.501(9) 4_444
C15 C16 1.385(8) .
C15 C17 1.402(8) 5_575
C15 C18 1.483(8) .
C16 C17 1.374(8) .
C16 H16A 0.9300 .
C17 C15 1.402(8) 5_575
C17 H17A 0.9300 .
C19 C20 1.402(11) .
C19 H19A 0.9300 .
C20 C21 1.357(13) .
C20 H20A 0.9300 .
C21 C22 1.385(12) .
C21 H21A 0.9300 .
C22 C24 1.410(12) .
C22 C23 1.415(10) .
C23 C30 1.442(10) .
C24 C25 1.352(13) .
C24 H24A 0.9300 .
C25 C26 1.429(12) .
C25 H25A 0.9300 .
C26 C30 1.413(9) .
C26 C27 1.414(11) .
C27 C28 1.352(12) .
C27 H27A 0.9300 .
C28 C29 1.375(11) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
OW1 HW1A 0.8500 .
OW1 HW1B 0.8500 .
