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#$Date: 2019-11-22 22:18:24 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/31/4003175.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_4003175
loop_
_publ_author_name
'Khatua, Sajal'
'Goswami, Soumyabrata'
'Biswas, Soumava'
'Tomar, Kapil'
'Jena, Himanshu Sekhar'
'Konar, Sanjit'
_publ_section_title
;
 Stable Multiresponsive Luminescent MOF for Colorimetric Detection of
 Small Molecules in Selective and Reversible Manner
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5349
_journal_paper_doi               10.1021/acs.chemmater.5b01773
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         '2(C22 H17 Cu I N3 O), C10 N2, C3 N2, 2(C)'
_chemical_formula_sum            'C59 H34 Cu2 I2 N10 O2'
_chemical_formula_weight         1295.86
_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_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                 114.046(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.5691(8)
_cell_length_b                   12.3170(4)
_cell_length_c                   18.0299(6)
_cell_measurement_reflns_used    98
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.26
_cell_volume                     4982.7(3)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.520
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0919P)²+56.7571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                3582
_reflns_number_total             4319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b01773_si_007.cif
_cod_data_source_block           complex_1i
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4003175
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
I1 I -0.041646(17) 0.15168(4) 0.53414(2) 0.03792(18) Uani 1 1 d .
Cu1 Cu 0.00084(3) -0.04931(7) 0.56351(4) 0.0332(2) Uani 1 1 d .
N2 N 0.4297(2) -0.3555(4) 1.0501(3) 0.0326(12) Uani 1 1 d .
N1 N 0.0674(2) -0.0511(5) 0.6761(3) 0.0356(12) Uani 1 1 d .
N3 N 0.2496(2) -0.1145(4) 0.9325(3) 0.0289(11) Uani 1 1 d .
O1 O 0.2925(3) 0.3817(5) 1.2751(3) 0.0583(15) Uani 1 1 d .
C7 C 0.2140(2) 0.0515(5) 0.9664(3) 0.0292(12) Uani 1 1 d U
H7 H 0.1848 0.1051 0.9510 0.035 Uiso 1 1 calc R
C6 C 0.2094(2) -0.0354(5) 0.9144(3) 0.0276(12) Uani 1 1 d U
C8 C 0.2623(2) 0.0577(5) 1.0413(3) 0.0284(12) Uani 1 1 d U
C3 C 0.1586(2) -0.0426(5) 0.8327(3) 0.0282(12) Uani 1 1 d U
C9 C 0.3033(3) -0.0273(5) 1.0609(4) 0.0311(13) Uani 1 1 d U
H9 H 0.3353 -0.0286 1.1114 0.037 Uiso 1 1 calc R
C10 C 0.2965(2) -0.1104(5) 1.0055(4) 0.0301(12) Uani 1 1 d U
C11 C 0.3413(2) -0.1985(5) 1.0228(4) 0.0304(12) Uani 1 1 d U
C16 C 0.2692(3) 0.1470(5) 1.0994(4) 0.0299(12) Uani 1 1 d U
C17 C 0.2213(3) 0.2097(5) 1.0951(4) 0.0339(13) Uani 1 1 d U
H17 H 0.1843 0.1978 1.0529 0.041 Uiso 1 1 calc R
C2 C 0.1603(3) -0.1146(5) 0.7755(4) 0.0342(13) Uani 1 1 d U
H2 H 0.1925 -0.1615 0.7884 0.041 Uiso 1 1 calc R
C4 C 0.1094(3) 0.0252(6) 0.8108(4) 0.0386(15) Uani 1 1 d U
H4 H 0.1056 0.0736 0.8480 0.046 Uiso 1 1 calc R
C5 C 0.0657(3) 0.0188(6) 0.7317(4) 0.0403(16) Uani 1 1 d U
H5 H 0.0334 0.0661 0.7168 0.048 Uiso 1 1 calc R
C15 C 0.3387(3) -0.2707(7) 0.9635(4) 0.0459(18) Uani 1 1 d U
H15 H 0.3073 -0.2673 0.9125 0.055 Uiso 1 1 calc R
C18 C 0.2268(3) 0.2895(6) 1.1517(4) 0.0413(15) Uani 1 1 d U
H18 H 0.1940 0.3311 1.1472 0.050 Uiso 1 1 calc R
C13 C 0.4312(3) -0.2882(6) 1.1086(4) 0.0467(18) Uani 1 1 d U
H13 H 0.4623 -0.2948 1.1597 0.056 Uiso 1 1 calc R
C19 C 0.2818(4) 0.3065(6) 1.2152(4) 0.0439(15) Uani 1 1 d U
C1 C 0.1146(3) -0.1179(6) 0.6991(4) 0.0384(15) Uani 1 1 d U
H1 H 0.1166 -0.1685 0.6620 0.046 Uiso 1 1 calc R
C12 C 0.3889(3) -0.2088(7) 1.0969(4) 0.052(2) Uani 1 1 d U
H12 H 0.3924 -0.1623 1.1393 0.063 Uiso 1 1 calc R
C14 C 0.3825(3) -0.3485(6) 0.9795(4) 0.0465(18) Uani 1 1 d U
H14 H 0.3789 -0.3983 0.9390 0.056 Uiso 1 1 calc R
C20 C 0.3299(4) 0.2465(6) 1.2199(4) 0.0519(19) Uani 1 1 d U
H20 H 0.3669 0.2591 1.2620 0.062 Uiso 1 1 calc R
C21 C 0.3243(3) 0.1680(6) 1.1634(5) 0.0482(18) Uani 1 1 d U
H21 H 0.3576 0.1281 1.1677 0.058 Uiso 1 1 calc R
C22 C 0.2447(5) 0.4531(8) 1.2679(7) 0.078(3) Uani 1 1 d .
H22A H 0.2295 0.4872 1.2155 0.117 Uiso 1 1 calc R
H22B H 0.2590 0.5077 1.3094 0.117 Uiso 1 1 calc R
H22C H 0.2134 0.4123 1.2739 0.117 Uiso 1 1 calc R
N7 N -0.015(5) 0.605(7) 0.174(9) 1.06(14) Uani 1 1 d .
C42 C 0.0000 0.674(2) 0.2500 0.112(6) Uani 1 2 d S
C41 C 0.040(2) 0.581(2) 0.177(3) 0.31(2) Uani 1 1 d U
N8 N 0.0699(15) 0.473(3) 0.066(5) 0.63(8) Uani 1 1 d .
C45 C 0.0672(19) 0.404(2) 0.199(2) 0.241(15) Uani 1 1 d U
C44 C 0.0915(15) 0.536(7) 0.101(2) 0.43(5) Uani 1 1 d .
C43 C 0.078(4) 0.404(6) 0.139(4) 0.56(6) Uani 1 1 d U
C46 C 0.030(4) 0.474(4) 0.237(4) 0.46(5) Uani 1 1 d U
C47 C 0.3695(14) -0.0469(19) 0.988(2) 0.273(14) Uani 1 1 d U
C49 C 0.003(3) 0.479(5) 0.049(4) 0.48(5) Uani 1 1 d U
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'
I I -0.4742 1.8119 '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'
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
Cu1 I1 Cu1 57.90(3) . 5_556
N1 Cu1 N2 114.6(2) . 8_445
N1 Cu1 Cu1 127.63(16) . 5_556
N2 Cu1 Cu1 117.62(15) 8_445 5_556
N1 Cu1 I1 107.58(17) . .
N2 Cu1 I1 105.37(15) 8_445 .
Cu1 Cu1 I1 61.36(3) 5_556 .
N1 Cu1 I1 106.81(15) . 5_556
N2 Cu1 I1 100.61(16) 8_445 5_556
Cu1 Cu1 I1 60.74(3) 5_556 5_556
I1 Cu1 I1 122.10(3) . 5_556
C13 N2 C14 116.7(5) . .
C13 N2 Cu1 121.3(4) . 8_546
C14 N2 Cu1 121.5(4) . 8_546
C5 N1 C1 116.8(5) . .
C5 N1 Cu1 119.1(4) . .
C1 N1 Cu1 124.1(4) . .
C6 N3 C10 117.6(5) . .
C19 O1 C22 117.4(7) . .
C8 C7 C6 119.8(5) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
N3 C6 C7 123.3(5) . .
N3 C6 C3 115.8(5) . .
C7 C6 C3 120.9(5) . .
C7 C8 C9 116.6(5) . .
C7 C8 C16 122.3(5) . .
C9 C8 C16 121.1(5) . .
C4 C3 C2 117.6(5) . .
C4 C3 C6 121.7(5) . .
C2 C3 C6 120.7(5) . .
C10 C9 C8 120.5(5) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
N3 C10 C9 122.2(5) . .
N3 C10 C11 116.2(5) . .
C9 C10 C11 121.6(5) . .
C12 C11 C15 116.7(6) . .
C12 C11 C10 122.3(6) . .
C15 C11 C10 120.9(5) . .
C12 C11 C47 96.5(11) . .
C15 C11 C47 104.7(12) . .
C10 C11 C47 66.9(9) . .
C17 C16 C21 117.2(6) . .
C17 C16 C8 121.8(5) . .
C21 C16 C8 120.9(6) . .
C16 C17 C18 122.1(6) . .
C16 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
C1 C2 C3 120.6(6) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C3 C4 C5 118.4(6) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
N1 C5 C4 123.9(6) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
C14 C15 C11 120.1(6) . .
C14 C15 H15 119.9 . .
C11 C15 H15 119.9 . .
C19 C18 C17 119.1(6) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
N2 C13 C12 123.1(6) . .
N2 C13 H13 118.5 . .
C12 C13 H13 118.5 . .
O1 C19 C18 124.4(7) . .
O1 C19 C20 115.8(7) . .
C18 C19 C20 119.7(6) . .
N1 C1 C2 122.7(6) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C11 C12 C13 120.1(6) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
N2 C14 C15 123.1(6) . .
N2 C14 H14 118.5 . .
C15 C14 H14 118.5 . .
C21 C20 C19 120.9(7) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C16 120.9(7) . .
C20 C21 H21 119.6 . .
C16 C21 H21 119.6 . .
O1 C22 H22A 109.5 . .
O1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C42 N7 C41 102(9) . .
N7 C42 N7 112(9) 2 .
N7 C41 C46 80(6) . .
C44 N8 C43 93(7) . .
C44 N8 C49 110(7) . .
C43 N8 C49 87(6) . .
C43 C45 C46 138(4) . .
C45 C43 N8 141(5) . .
C45 C43 C49 104(5) . .
N8 C43 C49 48(3) . .
C45 C46 C46 145(4) . 2
C45 C46 C41 85(3) . .
C46 C46 C41 120(4) 2 .
N8 C49 C43 46(4) . .
N8 C49 C49 81(7) . 5_565
C43 C49 C49 125(8) . 5_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6548(9) .
I1 Cu1 2.6708(9) 5_556
Cu1 N1 2.022(5) .
Cu1 N2 2.035(5) 8_445
Cu1 Cu1 2.5778(15) 5_556
Cu1 I1 2.6707(9) 5_556
N2 C13 1.330(9) .
N2 C14 1.330(8) .
N2 Cu1 2.035(5) 8_546
N1 C5 1.336(9) .
N1 C1 1.343(8) .
N3 C6 1.329(8) .
N3 C10 1.351(7) .
O1 C19 1.364(8) .
O1 C22 1.430(12) .
C7 C8 1.389(8) .
C7 C6 1.397(9) .
C7 H7 0.9300 .
C6 C3 1.496(7) .
C8 C9 1.394(8) .
C8 C16 1.480(8) .
C3 C4 1.388(9) .
C3 C2 1.374(9) .
C9 C10 1.391(9) .
C9 H9 0.9300 .
C10 C11 1.487(8) .
C11 C12 1.376(9) .
C11 C15 1.371(9) .
C11 C47 2.169(18) .
C16 C17 1.384(9) .
C16 C21 1.400(9) .
C17 C18 1.383(9) .
C17 H17 0.9300 .
C2 C1 1.377(9) .
C2 H2 0.9300 .
C4 C5 1.395(9) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C15 C14 1.382(9) .
C15 H15 0.9300 .
C18 C19 1.386(10) .
C18 H18 0.9300 .
C13 C12 1.380(10) .
C13 H13 0.9300 .
C19 C20 1.367(11) .
C1 H1 0.9300 .
C12 H12 0.9300 .
C14 H14 0.9300 .
C20 C21 1.371(10) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
N7 C42 1.53(12) .
N7 C41 1.36(8) .
C42 N7 1.53(12) 2
C41 C46 1.76(6) .
N8 C44 1.00(8) .
N8 C43 1.51(8) .
N8 C49 1.55(9) .
C45 C43 1.21(5) .
C45 C46 1.59(5) .
C43 C49 2.10(9) .
C46 C46 1.75(12) 2
C49 C49 1.81(11) 5_565
