#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:26:07 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206243.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_7206243
loop_
_publ_author_name
'Platero-Prats, Ana E.'
'Bernini, María C.'
'Medina, Manuela E.'
'López-Torres, Elena'
'Gutiérrez-Puebla, Enrique'
'Ángeles Monge, M.'
'Snejko, Natalia'
_publ_section_title
;
 Three novel indium MOFs derived from diphenic acid: synthesis, crystal
 structures and supramolecular chemistry
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4965
_journal_paper_doi               10.1039/c1ce05196b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C19 H13.5 In N O5.25'
_chemical_formula_weight         454.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.031(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7789(3)
_cell_length_b                   8.2923(2)
_cell_length_c                   19.6538(5)
_cell_measurement_reflns_used    2758
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      53.19
_cell_measurement_theta_min      4.52
_cell_volume                     1749.93(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22655
_diffrn_reflns_theta_full        63.28
_diffrn_reflns_theta_max         63.28
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    11.083
_exptl_absorpt_correction_T_max  0.6655
_exptl_absorpt_correction_T_min  0.4709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             901
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0739
_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)+(0.1472P)²+12.5862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                1984
_reflns_number_total             2832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05196b.txt
_cod_data_source_block           InCompound2
_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(1)/n
_cod_database_code               7206243
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.25074(5) 1.01060(7) 0.25027(3) 0.0297(4) Uani 1 1 d . . .
C1 C 0.3979(13) 0.9214(14) 0.3594(7) 0.058(3) Uani 1 1 d . . .
C2 C 0.4576(15) 0.8455(16) 0.4228(6) 0.072(4) Uani 1 1 d . . .
C3 C 0.5746(18) 0.7571(15) 0.4204(10) 0.080(5) Uani 1 1 d . . .
C4 C 0.611(2) 0.693(2) 0.4852(10) 0.116(6) Uani 1 1 d . . .
H4 H 0.6872 0.6398 0.4895 0.139 Uiso 1 1 calc R . .
C5 C 0.552(2) 0.700(2) 0.5400(10) 0.107(6) Uani 1 1 d . . .
H5 H 0.5858 0.6531 0.5803 0.128 Uiso 1 1 calc R . .
C6 C 0.443(3) 0.774(2) 0.5388(11) 0.116(6) Uani 1 1 d . . .
H6 H 0.3996 0.7700 0.5777 0.139 Uiso 1 1 calc R . .
C7 C 0.3902(17) 0.857(2) 0.4828(7) 0.094(5) Uani 1 1 d . . .
H7 H 0.3168 0.9152 0.4837 0.113 Uiso 1 1 calc R . .
C8 C 0.6441(12) 0.7455(13) 0.3621(11) 0.073(5) Uani 1 1 d . . .
C9 C 0.7685(17) 0.800(2) 0.3774(11) 0.106(6) Uani 1 1 d . . .
H9 H 0.7957 0.8490 0.4187 0.127 Uiso 1 1 calc R . .
C10 C 0.849(2) 0.775(3) 0.3235(19) 0.141(10) Uani 1 1 d . . .
H10 H 0.9311 0.8094 0.3306 0.169 Uiso 1 1 calc R . .
C11 C 0.812(2) 0.704(3) 0.2639(18) 0.138(10) Uani 1 1 d . . .
H11 H 0.8671 0.6947 0.2302 0.165 Uiso 1 1 calc R . .
C12 C 0.6954(15) 0.647(2) 0.2528(10) 0.104(6) Uani 1 1 d . . .
H12 H 0.6704 0.5945 0.2121 0.124 Uiso 1 1 calc R . .
C13 C 0.6115(13) 0.6657(17) 0.3027(9) 0.080(4) Uani 1 1 d . . .
C14 C 0.4761(11) 0.5922(13) 0.2844(6) 0.046(3) Uani 1 1 d . . .
C15 C 0.444(2) 0.906(2) 0.1446(9) 0.162(8) Uani 1 1 d . . .
H15 H 0.4679 0.8321 0.1789 0.194 Uiso 1 1 calc R . .
C16 C 0.503(2) 0.901(3) 0.0850(9) 0.162(8) Uani 1 1 d . . .
H16 H 0.5667 0.8261 0.0812 0.194 Uiso 1 1 calc R . .
C17 C 0.4709(19) 1.0013(17) 0.0323(9) 0.087(4) Uani 1 1 d . . .
C18 C 0.3849(16) 1.1138(19) 0.0446(7) 0.101(6) Uani 1 1 d . . .
H18 H 0.3622 1.1915 0.0117 0.121 Uiso 1 1 calc R . .
C19 C 0.3301(15) 1.1140(18) 0.1062(7) 0.087(4) Uani 1 1 d . . .
H19 H 0.2717 1.1936 0.1132 0.105 Uiso 1 1 calc R . .
O1 O 0.4447(6) 0.9418(9) 0.3056(4) 0.0473(18) Uani 1 1 d . . .
O2 O 0.2785(11) 0.9597(11) 0.3620(4) 0.073(3) Uani 1 1 d . . .
O3 O 0.2018(7) 0.7588(6) 0.2346(4) 0.0313(15) Uani 1 1 d D . .
H3W H 0.127(7) 0.772(12) 0.201(5) 0.06(4) Uiso 1 1 d D . .
O4 O 0.4475(8) 0.5662(11) 0.2223(5) 0.075(3) Uani 1 1 d . . .
O5 O 0.4121(8) 0.5751(11) 0.3289(5) 0.063(2) Uani 1 1 d . . .
N1 N 0.3566(12) 1.0075(11) 0.1551(6) 0.068(3) Uani 1 1 d . . .
O100 O 0.052(5) 0.043(7) 0.441(3) 0.120(19) Uani 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 '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
O3 In1 O3 179.74(8) 2 . ?
O3 In1 O2 92.0(3) 2 . ?
O3 In1 O2 88.2(3) . . ?
O3 In1 N1 89.7(3) 2 . ?
O3 In1 N1 90.3(3) . . ?
O2 In1 N1 140.7(5) . . ?
O3 In1 O4 89.4(3) 2 2 ?
O3 In1 O4 90.4(3) . 2 ?
O2 In1 O4 81.6(4) . 2 ?
N1 In1 O4 137.7(5) . 2 ?
O3 In1 O5 91.7(3) 2 2 ?
O3 In1 O5 88.0(3) . 2 ?
O2 In1 O5 137.5(4) . 2 ?
N1 In1 O5 81.6(4) . 2 ?
O4 In1 O5 56.1(3) 2 2 ?
O3 In1 O1 88.7(3) 2 . ?
O3 In1 O1 91.6(3) . . ?
O2 In1 O1 57.3(3) . . ?
N1 In1 O1 83.5(4) . . ?
O4 In1 O1 138.7(3) 2 . ?
O5 In1 O1 165.2(3) 2 . ?
O3 In1 C14 89.7(3) 2 2 ?
O3 In1 C14 90.1(3) . 2 ?
O2 In1 C14 110.7(4) . 2 ?
N1 In1 C14 108.6(5) . 2 ?
O4 In1 C14 29.1(3) 2 2 ?
O5 In1 C14 27.0(3) 2 2 ?
O1 In1 C14 167.8(4) . 2 ?
O3 In1 C1 92.1(3) 2 . ?
O3 In1 C1 88.1(3) . . ?
O2 In1 C1 30.0(4) . . ?
N1 In1 C1 110.7(5) . . ?
O4 In1 C1 111.6(4) 2 . ?
O5 In1 C1 167.1(4) 2 . ?
O1 In1 C1 27.4(3) . . ?
C14 In1 C1 140.7(5) 2 . ?
O1 C1 O2 118.2(11) . . ?
O1 C1 C2 127.0(13) . . ?
O2 C1 C2 114.6(12) . . ?
O1 C1 In1 61.7(6) . . ?
O2 C1 In1 56.9(6) . . ?
C2 C1 In1 167.2(9) . . ?
C7 C2 C3 123.8(14) . . ?
C7 C2 C1 116.5(14) . . ?
C3 C2 C1 119.6(13) . . ?
C4 C3 C8 125.3(18) . . ?
C4 C3 C2 109(2) . . ?
C8 C3 C2 125.1(13) . . ?
C5 C4 C3 128(2) . . ?
C5 C4 H4 116.1 . . ?
C3 C4 H4 116.1 . . ?
C4 C5 C6 120(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 123(2) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C2 115(2) . . ?
C6 C7 H7 122.6 . . ?
C2 C7 H7 122.6 . . ?
C13 C8 C3 127.4(13) . . ?
C13 C8 C9 120.3(19) . . ?
C3 C8 C9 111.1(17) . . ?
C8 C9 C10 114(2) . . ?
C8 C9 H9 122.8 . . ?
C10 C9 H9 122.8 . . ?
C11 C10 C9 124(2) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C10 C11 C12 120(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 121.4(16) . . ?
C8 C13 C14 122.8(13) . . ?
C12 C13 C14 115.8(15) . . ?
O5 C14 O4 126.7(12) . . ?
O5 C14 C13 117.8(11) . . ?
O4 C14 C13 115.4(12) . . ?
O5 C14 In1 63.7(7) . 2_545 ?
O4 C14 In1 63.2(6) . 2_545 ?
C13 C14 In1 172.6(8) . 2_545 ?
N1 C15 C16 123.6(14) . . ?
N1 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C17 C16 C15 121.4(14) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 115.1(14) . . ?
C18 C17 C17 121.1(17) . 3_675 ?
C16 C17 C17 123.6(18) . 3_675 ?
C17 C18 C19 120.4(13) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
N1 C19 C18 123.5(13) . . ?
N1 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C1 O1 In1 90.9(7) . . ?
C1 O2 In1 93.1(7) . . ?
In1 O3 In1 148.8(4) 2_545 . ?
In1 O3 H3W 112(6) 2_545 . ?
In1 O3 H3W 99(6) . . ?
C14 O4 In1 87.7(7) . 2_545 ?
C14 O5 In1 89.3(7) . 2_545 ?
C15 N1 C19 115.7(12) . . ?
C15 N1 In1 124.3(9) . . ?
C19 N1 In1 120.0(9) . . ?
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 O3 2.136(6) 2 ?
In1 O3 2.169(5) . ?
In1 O2 2.230(8) . ?
In1 N1 2.274(10) . ?
In1 O4 2.296(8) 2 ?
In1 O5 2.305(8) 2 ?
In1 O1 2.341(7) . ?
In1 C14 2.571(12) 2 ?
In1 C1 2.659(12) . ?
C1 O1 1.223(15) . ?
C1 O2 1.332(16) . ?
C1 C2 1.490(17) . ?
C2 C7 1.442(19) . ?
C2 C3 1.46(2) . ?
C3 C4 1.40(2) . ?
C3 C8 1.43(3) . ?
C4 C5 1.30(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.32(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.37(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.36(2) . ?
C8 C9 1.42(2) . ?
C9 C10 1.44(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.34(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.34(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.40(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.593(19) . ?
C14 O5 1.169(13) . ?
C14 O4 1.252(13) . ?
C14 In1 2.571(12) 2_545 ?
C15 N1 1.293(17) . ?
C15 C16 1.383(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.35(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.352(19) . ?
C17 C17 1.47(3) 3_675 ?
C18 C19 1.393(16) . ?
C18 H18 0.9300 . ?
C19 N1 1.318(16) . ?
C19 H19 0.9300 . ?
O3 In1 2.136(6) 2_545 ?
O3 H3W 1.00(2) . ?
O4 In1 2.296(8) 2_545 ?
O5 In1 2.305(8) 2_545 ?
