#------------------------------------------------------------------------------
#$Date: 2019-11-28 20:30:10 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/90/7239068.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_7239068
loop_
_publ_author_name
'Tan, Yan-Xi'
'He, Yan-Ping'
'Wang, Min'
'Zhang, Jian'
_publ_section_title
;
 A water-stable zeolite-like metal--organic framework for selective
 separation of organic dyes
;
_journal_issue                   3
_journal_name_full               'RSC Adv.'
_journal_page_first              1480
_journal_paper_doi               10.1039/C3RA41627E
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C24 H16 Cu In N4 O8'
_chemical_formula_weight         666.77
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.4623(7)
_cell_length_b                   22.5494(9)
_cell_length_c                   24.692(2)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4348
_cell_measurement_theta_min      3.0603
_cell_volume                     6938.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4173
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0539
_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)+(0.0949P)²+70.4023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                1174
_reflns_number_total             1534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra41627e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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        6938.8(7)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7239068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.1250 0.1250 0.1250 0.0319(4) Uani 1 4 d S
Cu1 Cu -0.1250 -0.1250 0.3750 0.0438(5) Uani 1 4 d S
O1 O 0.1562(5) 0.0536(3) 0.1883(2) 0.0643(15) Uani 1 1 d .
O2 O -0.0107(4) 0.0786(2) 0.1708(2) 0.0548(13) Uani 1 1 d .
N1 N -0.0502(5) -0.0659(3) 0.3219(2) 0.0518(15) Uani 1 1 d .
C1 C -0.0846(7) 0.0109(4) 0.2591(3) 0.067(2) Uani 1 1 d .
H1A H -0.1334 0.0374 0.2440 0.081 Uiso 1 1 calc R
C2 C 0.0887(6) -0.0311(4) 0.2646(3) 0.063(2) Uani 1 1 d .
H2A H 0.1600 -0.0333 0.2537 0.076 Uiso 1 1 calc R
C3 C -0.1161(6) -0.0267(5) 0.2996(4) 0.075(3) Uani 1 1 d .
H3A H -0.1865 -0.0247 0.3120 0.090 Uiso 1 1 calc R
C4 C 0.0497(6) -0.0681(4) 0.3051(4) 0.065(2) Uani 1 1 d .
H4A H 0.0960 -0.0955 0.3208 0.078 Uiso 1 1 calc R
C5 C 0.0588(6) 0.0497(3) 0.1972(3) 0.0452(16) Uani 1 1 d .
C6 C 0.0192(6) 0.0092(3) 0.2408(3) 0.0520(18) Uani 1 1 d .
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'
Cu Cu 0.3201 1.2651 '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
O1 In1 O1 160.4(3) 11_454 14_445
O1 In1 O1 93.3(3) 11_454 8_544
O1 In1 O1 90.0(3) 14_445 8_544
O1 In1 O1 90.0(3) 11_454 .
O1 In1 O1 93.3(3) 14_445 .
O1 In1 O1 160.4(3) 8_544 .
O1 In1 O2 142.06(19) 11_454 14_445
O1 In1 O2 57.55(19) 14_445 14_445
O1 In1 O2 83.72(19) 8_544 14_445
O1 In1 O2 81.8(2) . 14_445
O1 In1 O2 83.72(19) 11_454 .
O1 In1 O2 81.8(2) 14_445 .
O1 In1 O2 142.06(19) 8_544 .
O1 In1 O2 57.55(19) . .
O2 In1 O2 120.7(3) 14_445 .
O1 In1 O2 57.55(19) 11_454 11_454
O1 In1 O2 142.06(19) 14_445 11_454
O1 In1 O2 81.8(2) 8_544 11_454
O1 In1 O2 83.72(19) . 11_454
O2 In1 O2 84.7(2) 14_445 11_454
O2 In1 O2 125.6(2) . 11_454
O1 In1 O2 81.8(2) 11_454 8_544
O1 In1 O2 83.72(19) 14_445 8_544
O1 In1 O2 57.55(19) 8_544 8_544
O1 In1 O2 142.06(19) . 8_544
O2 In1 O2 125.6(2) 14_445 8_544
O2 In1 O2 84.7(2) . 8_544
O2 In1 O2 120.7(3) 11_454 8_544
O1 In1 C5 171.0(2) 11_454 14_445
O1 In1 C5 28.4(2) 14_445 14_445
O1 In1 C5 87.4(2) 8_544 14_445
O1 In1 C5 86.4(2) . 14_445
O2 In1 C5 29.2(2) 14_445 14_445
O2 In1 C5 101.2(2) . 14_445
O2 In1 C5 113.8(2) 11_454 14_445
O2 In1 C5 106.0(2) 8_544 14_445
O1 In1 C5 28.4(2) 11_454 11_454
O1 In1 C5 171.0(2) 14_445 11_454
O1 In1 C5 86.4(2) 8_544 11_454
O1 In1 C5 87.4(2) . 11_454
O2 In1 C5 113.8(2) 14_445 11_454
O2 In1 C5 106.0(2) . 11_454
O2 In1 C5 29.2(2) 11_454 11_454
O2 In1 C5 101.2(2) 8_544 11_454
C5 In1 C5 143.0(3) 14_445 11_454
O1 In1 C5 86.4(2) 11_454 8_544
O1 In1 C5 87.4(2) 14_445 8_544
O1 In1 C5 28.4(2) 8_544 8_544
O1 In1 C5 171.0(2) . 8_544
O2 In1 C5 106.0(2) 14_445 8_544
O2 In1 C5 113.8(2) . 8_544
O2 In1 C5 101.2(2) 11_454 8_544
O2 In1 C5 29.2(2) 8_544 8_544
C5 In1 C5 98.3(3) 14_445 8_544
C5 In1 C5 93.3(3) 11_454 8_544
O1 In1 C5 87.4(2) 11_454 .
O1 In1 C5 86.4(2) 14_445 .
O1 In1 C5 171.0(2) 8_544 .
O1 In1 C5 28.4(2) . .
O2 In1 C5 101.2(2) 14_445 .
O2 In1 C5 29.2(2) . .
O2 In1 C5 106.0(2) 11_454 .
O2 In1 C5 113.8(2) 8_544 .
C5 In1 C5 93.3(3) 14_445 .
C5 In1 C5 98.3(3) 11_454 .
C5 In1 C5 143.0(3) 8_544 .
N1 Cu1 N1 127.0(3) 2_445 3_455
N1 Cu1 N1 100.7(3) 2_445 4_545
N1 Cu1 N1 102.2(4) 3_455 4_545
N1 Cu1 N1 102.2(4) 2_445 .
N1 Cu1 N1 100.7(3) 3_455 .
N1 Cu1 N1 127.0(3) 4_545 .
C5 O1 In1 90.2(4) . .
C5 O2 In1 89.1(4) . .
C4 N1 C3 118.8(7) . .
C4 N1 Cu1 126.7(5) . .
C3 N1 Cu1 114.1(5) . .
C3 C1 C6 119.6(7) . .
C3 C1 H1A 120.2 . .
C6 C1 H1A 120.2 . .
C6 C2 C4 118.7(7) . .
C6 C2 H2A 120.7 . .
C4 C2 H2A 120.7 . .
N1 C3 C1 122.6(7) . .
N1 C3 H3A 118.7 . .
C1 C3 H3A 118.7 . .
N1 C4 C2 122.4(7) . .
N1 C4 H4A 118.8 . .
C2 C4 H4A 118.8 . .
O1 C5 O2 123.0(6) . .
O1 C5 C6 119.7(6) . .
O2 C5 C6 117.3(6) . .
O1 C5 In1 61.3(4) . .
O2 C5 In1 61.8(3) . .
C6 C5 In1 176.8(5) . .
C1 C6 C2 117.9(7) . .
C1 C6 C5 122.2(6) . .
C2 C6 C5 119.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.278(6) 11_454
In1 O1 2.278(6) 14_445
In1 O1 2.278(6) 8_544
In1 O1 2.278(6) .
In1 O2 2.288(5) 14_445
In1 O2 2.288(5) .
In1 O2 2.288(5) 11_454
In1 O2 2.288(5) 8_544
In1 C5 2.596(6) 14_445
In1 C5 2.596(6) 11_454
In1 C5 2.596(6) 8_544
In1 C5 2.596(6) .
Cu1 N1 2.089(6) 2_445
Cu1 N1 2.089(6) 3_455
Cu1 N1 2.089(6) 4_545
Cu1 N1 2.089(6) .
O1 C5 1.236(9) .
O2 C5 1.265(8) .
N1 C4 1.313(10) .
N1 C3 1.326(9) .
C1 C3 1.370(11) .
C1 C6 1.371(10) .
C1 H1A 0.9300 .
C2 C6 1.387(10) .
C2 C4 1.391(11) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.495(9) .
