#------------------------------------------------------------------------------
#$Date: 2019-11-24 21:10:46 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239427 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/66/4516650.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_4516650
loop_
_publ_author_name
'Du, Xi'
'Fan, Ruiqing'
'Qiang, Liangsheng'
'Xing, Kai'
'Ye, Haoxin'
'Ran, Xinya'
'Song, Yang'
'Wang, Ping'
'Yang, Yulin'
_publ_section_title
;
 Controlled Zn²⁺-Triggered Drug Release by Preferred
 Coordination of Open Active Sites within Functionalization Indium Metal
 Organic Frameworks.
;
_journal_issue                   34
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              28939
_journal_page_last               28948
_journal_paper_doi               10.1021/acsami.7b09227
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C42 H33 In3 N0 O20 P2'
_chemical_formula_weight         1264.08
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 106.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.825(6)
_cell_length_b                   11.472(2)
_cell_length_c                   18.905(4)
_cell_measurement_reflns_used    6900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.47
_cell_volume                     5990(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23227
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.7846
_exptl_absorpt_correction_T_min  0.7371
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_platon_squeeze_details          ' ? '
_refine_diff_density_max         2.835
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6603
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0526
_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)+(0.1195P)²+69.5723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                5550
_reflns_number_total             6603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            MOF-In1.cif
_cod_data_source_block           dx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5991(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4516650
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 0.388593(14) 1.15245(3) -0.02071(2) 0.02115(15) Uani 1 1 d .
In2 In 0.5000 1.0000 0.0000 0.01916(17) Uani 1 2 d S
P1 P 0.37275(5) 1.34262(12) -0.17438(8) 0.0191(3) Uani 1 1 d .
O1 O 0.36609(16) 1.2718(4) -0.1117(2) 0.0283(9) Uani 1 1 d .
O2 O 0.43576(14) 1.0651(4) -0.0691(2) 0.0247(9) Uani 1 1 d .
H2C H 0.4440 1.1185 -0.1035 0.030 Uiso 1 1 d R
O3 O 0.40560(18) 1.0379(4) 0.0752(3) 0.0353(11) Uani 1 1 d .
O4 O 0.3442(2) 1.2410(5) 0.0327(3) 0.0506(14) Uani 1 1 d .
H4B H 0.3228 1.1943 0.0390 0.076 Uiso 1 1 d R
O5 O 0.32808(17) 1.0472(5) -0.0781(3) 0.0395(12) Uani 1 1 d .
O6 O 0.36204(18) 0.9282(5) -0.1423(4) 0.0555(16) Uani 1 1 d .
O7 O 0.53817(18) 1.0925(4) -0.0674(3) 0.0369(11) Uani 1 1 d .
O8 O 0.49118(18) 0.8463(4) -0.0681(3) 0.0342(11) Uani 1 1 d .
O9 O 0.55356(16) 0.7244(4) -0.0292(3) 0.0310(10) Uani 1 1 d .
C1 C 0.3147(2) 1.3923(5) -0.2288(3) 0.0230(11) Uani 1 1 d .
C2 C 0.2738(2) 1.3487(6) -0.2131(4) 0.0347(15) Uani 1 1 d .
H2A H 0.2768 1.3016 -0.1720 0.042 Uiso 1 1 calc R
C3 C 0.2277(2) 1.3764(7) -0.2602(5) 0.0421(17) Uani 1 1 d .
H3A H 0.2002 1.3464 -0.2503 0.050 Uiso 1 1 calc R
C4 C 0.2228(2) 1.4474(6) -0.3208(4) 0.0307(13) Uani 1 1 d .
C5 C 0.2638(3) 1.4924(7) -0.3352(4) 0.0395(17) Uani 1 1 d .
H5A H 0.2606 1.5417 -0.3754 0.047 Uiso 1 1 calc R
C6 C 0.3097(2) 1.4647(7) -0.2900(4) 0.0395(17) Uani 1 1 d .
H6A H 0.3371 1.4942 -0.3005 0.047 Uiso 1 1 calc R
C7 C 0.3269(2) 0.9745(6) -0.1296(4) 0.0330(14) Uani 1 1 d .
C8 C 0.4127(2) 1.4635(5) -0.1436(3) 0.0237(11) Uani 1 1 d .
C9 C 0.4619(2) 1.4424(5) -0.1127(3) 0.0273(12) Uani 1 1 d .
H9A H 0.4737 1.3665 -0.1101 0.033 Uiso 1 1 calc R
C10 C 0.4935(2) 1.5338(6) -0.0859(3) 0.0268(12) Uani 1 1 d .
H10A H 0.5264 1.5191 -0.0661 0.040 Uiso 1 1 calc R
C11 C 0.4764(2) 0.6466(5) -0.0883(3) 0.0237(12) Uani 1 1 d .
C12 C 0.4272(2) 0.6680(6) -0.1179(4) 0.0363(16) Uani 1 1 d .
H12A H 0.4155 0.7438 -0.1196 0.055 Uiso 1 1 calc R
C13 C 0.3954(2) 1.5771(6) -0.1450(4) 0.0356(15) Uani 1 1 d .
H13A H 0.3624 1.5919 -0.1642 0.053 Uiso 1 1 calc R
C14 C 0.5099(2) 0.7457(5) -0.0594(3) 0.0239(12) Uani 1 1 d .
C15 C 0.3952(2) 1.2580(5) -0.2375(3) 0.0237(11) Uani 1 1 d .
C16 C 0.3750(3) 1.1482(6) -0.2560(5) 0.045(2) Uani 1 1 d .
H16A H 0.3536 1.1187 -0.2318 0.054 Uiso 1 1 calc R
C17 C 0.3863(3) 1.0828(6) -0.3092(4) 0.0443(19) Uani 1 1 d .
H17A H 0.3727 1.0092 -0.3207 0.066 Uiso 1 1 calc R
C18 C 0.4178(2) 0.8747(6) 0.1538(4) 0.0290(13) Uani 1 1 d .
C19 C 0.4389(3) 0.7657(7) 0.1731(5) 0.048(2) Uani 1 1 d .
H19A H 0.4608 0.7375 0.1496 0.072 Uiso 1 1 calc R
C20 C 0.4276(3) 1.3010(7) -0.2735(4) 0.0432(18) Uani 1 1 d .
H20A H 0.4416 1.3741 -0.2614 0.065 Uiso 1 1 calc R
C21 C 0.4297(2) 0.9458(6) 0.0942(4) 0.0298(13) Uani 1 1 d .
OW1 O 0.0000 0.932(3) 0.2500 0.243(14) Uani 1 2 d S
HW1A H -0.0247 0.9686 0.2239 0.365 Uiso 0.50 1 d PR
HW1C H 0.0066 0.9558 0.2944 0.365 Uiso 0.50 1 d PR
OW3 O 0.0000 0.762(2) 0.2500 0.170(8) Uani 1 2 d SU
HW3C H -0.0265 0.7905 0.2235 0.255 Uiso 0.50 1 d PR
HW3A H 0.0000 0.6881 0.2500 0.255 Uiso 1 2 d SR
HW3B H 0.0049 0.7846 0.2944 0.255 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'
P P 0.1023 0.0942 '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
O2 In1 O4 177.1(2) . .
O2 In1 O5 92.60(18) . .
O4 In1 O5 89.8(2) . .
O2 In1 O1 92.27(16) . .
O4 In1 O1 89.5(2) . .
O5 In1 O1 86.4(2) . .
O2 In1 O3 93.18(17) . .
O4 In1 O3 85.1(2) . .
O5 In1 O3 92.2(2) . .
O1 In1 O3 174.43(17) . .
O2 In1 O9 89.27(17) . 5_675
O4 In1 O9 88.5(2) . 5_675
O5 In1 O9 173.51(19) . 5_675
O1 In1 O9 87.27(17) . 5_675
O3 In1 O9 93.91(19) . 5_675
O2 In2 O2 179.999(1) 5_675 .
O2 In2 O8 90.75(17) 5_675 .
O2 In2 O8 89.25(17) . .
O2 In2 O8 89.25(17) 5_675 5_675
O2 In2 O8 90.75(17) . 5_675
O8 In2 O8 180.0(3) . 5_675
O2 In2 O7 91.99(18) 5_675 .
O2 In2 O7 88.01(18) . .
O8 In2 O7 92.4(2) . .
O8 In2 O7 87.6(2) 5_675 .
O2 In2 O7 88.01(18) 5_675 5_675
O2 In2 O7 91.99(18) . 5_675
O8 In2 O7 87.6(2) . 5_675
O8 In2 O7 92.4(2) 5_675 5_675
O7 In2 O7 179.999(1) . 5_675
O1 P1 C1 108.5(3) . .
O1 P1 C8 112.4(3) . .
C1 P1 C8 110.5(3) . .
O1 P1 C15 112.7(3) . .
C1 P1 C15 104.2(3) . .
C8 P1 C15 108.3(3) . .
P1 O1 In1 154.7(3) . .
In2 O2 In1 118.02(19) . .
In2 O2 H2C 107.7 . .
In1 O2 H2C 107.7 . .
C21 O3 In1 135.9(4) . .
In1 O4 H4B 109.0 . .
C7 O5 In1 126.6(4) . .
C21 O7 In2 128.3(4) 5_675 .
C14 O8 In2 134.1(4) . .
C14 O9 In1 128.1(4) . 5_675
C2 C1 C6 119.9(6) . .
C2 C1 P1 118.3(5) . .
C6 C1 P1 121.5(5) . .
C1 C2 C3 119.2(6) . .
C1 C2 H2A 120.4 . .
C3 C2 H2A 120.4 . .
C4 C3 C2 120.9(6) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
C3 C4 C5 119.4(6) . .
C3 C4 C7 119.7(6) . 4_554
C5 C4 C7 120.9(6) . 4_554
C4 C5 C6 120.6(6) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C5 C6 C1 119.8(6) . .
C5 C6 H6A 120.1 . .
C1 C6 H6A 120.1 . .
O6 C7 O5 126.0(6) . .
O6 C7 C4 118.8(6) . 4_544
O5 C7 C4 115.2(6) . 4_544
C9 C8 C13 119.2(6) . .
C9 C8 P1 119.0(5) . .
C13 C8 P1 121.6(5) . .
C10 C9 C8 120.3(6) . .
C10 C9 H9A 119.8 . .
C8 C9 H9A 119.8 . .
C11 C10 C9 120.5(6) 1_565 .
C11 C10 H10A 119.8 1_565 .
C9 C10 H10A 119.8 . .
C10 C11 C12 119.5(6) 1_545 .
C10 C11 C14 121.0(5) 1_545 .
C12 C11 C14 119.6(5) . .
C13 C12 C11 120.5(6) 1_545 .
C13 C12 H12A 119.8 1_545 .
C11 C12 H12A 119.8 . .
C12 C13 C8 120.0(6) 1_565 .
C12 C13 H13A 120.0 1_565 .
C8 C13 H13A 120.0 . .
O9 C14 O8 125.1(5) . .
O9 C14 C11 118.8(5) . .
O8 C14 C11 116.1(5) . .
C16 C15 C20 119.2(6) . .
C16 C15 P1 117.0(5) . .
C20 C15 P1 123.5(5) . .
C17 C16 C15 120.8(7) . .
C17 C16 H16A 119.6 . .
C15 C16 H16A 119.6 . .
C16 C17 C18 120.5(6) . 6_575
C16 C17 H17A 119.8 . .
C18 C17 H17A 119.8 6_575 .
C17 C18 C19 119.0(6) 6_576 .
C17 C18 C21 120.6(6) 6_576 .
C19 C18 C21 120.4(6) . .
C20 C19 C18 120.9(7) 6_576 .
C20 C19 H19A 119.5 6_576 .
C18 C19 H19A 119.5 . .
C19 C20 C15 119.5(6) 6_575 .
C19 C20 H20A 120.2 6_575 .
C15 C20 H20A 120.2 . .
O7 C21 O3 126.1(6) 5_675 .
O7 C21 C18 117.6(6) 5_675 .
O3 C21 C18 116.3(6) . .
HW1A OW1 HW1C 109.5 . .
HW3C OW3 HW3A 112.5 . .
HW3C OW3 HW3B 109.5 . .
HW3A OW3 HW3B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O2 2.098(4) .
In1 O4 2.105(5) .
In1 O5 2.144(4) .
In1 O1 2.149(4) .
In1 O3 2.179(4) .
In1 O9 2.183(4) 5_675
In2 O2 2.076(4) 5_675
In2 O2 2.076(4) .
In2 O8 2.156(4) .
In2 O8 2.156(4) 5_675
In2 O7 2.182(4) .
In2 O7 2.182(4) 5_675
P1 O1 1.494(4) .
P1 C1 1.789(6) .
P1 C8 1.790(6) .
P1 C15 1.796(6) .
O2 H2C 0.9698 .
O3 C21 1.258(8) .
O4 H4B 0.8502 .
O5 C7 1.275(9) .
O6 C7 1.227(9) .
O7 C21 1.256(8) 5_675
O8 C14 1.264(8) .
O9 C14 1.248(7) .
O9 In1 2.183(4) 5_675
C1 C2 1.389(9) .
C1 C6 1.398(9) .
C2 C3 1.406(9) .
C2 H2A 0.9300 .
C3 C4 1.380(10) .
C3 H3A 0.9300 .
C4 C5 1.386(10) .
C4 C7 1.501(8) 4_554
C5 C6 1.393(9) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C4 1.501(8) 4_544
C8 C9 1.392(8) .
C8 C13 1.393(9) .
C9 C10 1.386(9) .
C9 H9A 0.9300 .
C10 C11 1.381(9) 1_565
C10 H10A 0.9300 .
C11 C10 1.381(9) 1_545
C11 C12 1.389(9) .
C11 C14 1.491(8) .
C12 C13 1.387(9) 1_545
C12 H12A 0.9300 .
C13 C12 1.387(9) 1_565
C13 H13A 0.9300 .
C15 C16 1.389(9) .
C15 C20 1.394(9) .
C16 C17 1.367(10) .
C16 H16A 0.9300 .
C17 C18 1.383(10) 6_575
C17 H17A 0.9300 .
C18 C17 1.383(10) 6_576
C18 C19 1.392(9) .
C18 C21 1.508(8) .
C19 C20 1.377(10) 6_576
C19 H19A 0.9300 .
C20 C19 1.377(10) 6_575
C20 H20A 0.9300 .
C21 O7 1.256(8) 5_675
OW1 HW1A 0.8499 .
OW1 HW1C 0.8500 .
OW3 HW3C 0.8500 .
OW3 HW3A 0.8487 .
OW3 HW3B 0.8500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.078 0.246 0.328 1099.6 269.3
2 0.080 -0.246 0.830 1099.6 269.3
