#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:18:17 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179659 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/12/4511284.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_4511284
loop_
_publ_author_name
'Rachuri, Yadagiri'
'Bisht, Kamal Kumar'
'Suresh, Eringathodi'
_publ_section_title
;
 Two-Dimensional Coordination Polymers Comprising Mixed Tripodal Ligands
 for Selective Colorimetric Detection of Water and Iodine Capture
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3300
_journal_paper_doi               10.1021/cg500188n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C54 H58 Cu3 N12 O21'
_chemical_formula_weight         1401.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.997(3)
_cell_angle_beta                 103.096(3)
_cell_angle_gamma                102.456(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7506(15)
_cell_length_b                   10.7300(18)
_cell_length_c                   18.933(3)
_cell_measurement_reflns_used    3200
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.14
_cell_volume                     1681.1(5)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14325
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_correction_T_min  0.8706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             721
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0545
_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)+(0.0689P)²+0.2703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                5800
_reflns_number_total             7419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500188n_si_002.cif
_cod_data_source_block           YCP204CGDREV
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511283--4511284.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.42038(4) 0.36710(3) 0.12234(2) 0.02023(12) Uani 1 1 d .
Cu2 Cu 1.5000 1.0000 0.5000 0.01922(14) Uani 1 2 d S
O1 O 0.4460(2) 0.19924(18) 0.16516(11) 0.0183(4) Uani 1 1 d .
O2 O 0.3789(3) 0.0716(2) 0.06040(11) 0.0268(5) Uani 1 1 d .
O3 O 0.3759(3) -0.38965(19) 0.06682(11) 0.0199(4) Uani 1 1 d .
O4 O 0.4106(3) -0.46928(18) 0.17401(11) 0.0203(5) Uani 1 1 d .
O5 O 0.4812(3) -0.1923(2) 0.40208(11) 0.0275(5) Uani 1 1 d .
O6 O 0.5054(2) 0.01660(19) 0.39750(10) 0.0198(4) Uani 1 1 d .
O7 O 0.4017(3) 0.2991(2) 0.00951(12) 0.0200(5) Uani 1 1 d .
H7D H 0.387(5) 0.228(4) 0.013(2) 0.040(13) Uiso 1 1 d .
H7C H 0.477(4) 0.322(3) -0.0051(19) 0.025(11) Uiso 1 1 d .
N1 N 0.6570(3) 0.4301(2) 0.14257(15) 0.0235(6) Uani 1 1 d .
N2 N 0.8873(3) 0.5688(2) 0.15551(15) 0.0237(6) Uani 1 1 d .
N3 N 0.9381(3) 1.1927(2) 0.09035(14) 0.0203(5) Uani 1 1 d .
C22 C 1.0739(4) 1.3639(3) 0.05707(17) 0.0244(7) Uani 1 1 d .
H22 H 1.1003 1.4392 0.0357 0.029 Uiso 1 1 calc R
N5 N 1.0161(3) 0.9286(3) 0.40386(14) 0.0262(6) Uani 1 1 d .
N6 N 1.2622(3) 0.9532(3) 0.46928(14) 0.0251(6) Uani 1 1 d .
C1 C 0.4156(3) 0.0915(3) 0.12799(15) 0.0157(6) Uani 1 1 d .
C2 C 0.4255(3) -0.0215(3) 0.17109(15) 0.0131(5) Uani 1 1 d .
C3 C 0.4123(3) -0.1416(3) 0.13540(15) 0.0137(6) Uani 1 1 d .
H3 H 0.3969 -0.1514 0.0850 0.016 Uiso 1 1 calc R
C4 C 0.4220(3) -0.2472(3) 0.17462(15) 0.0131(5) Uani 1 1 d .
C5 C 0.4464(3) -0.2320(3) 0.24987(15) 0.0150(6) Uani 1 1 d .
H5 H 0.4537 -0.3021 0.2763 0.018 Uiso 1 1 calc R
C6 C 0.4601(3) -0.1120(3) 0.28615(15) 0.0145(6) Uani 1 1 d .
C7 C 0.4501(3) -0.0075(3) 0.24668(15) 0.0150(6) Uani 1 1 d .
H7A H 0.4599 0.0725 0.2709 0.018 Uiso 1 1 calc R
C8 C 0.4010(3) -0.3774(3) 0.13453(15) 0.0154(6) Uani 1 1 d .
C9 C 0.4848(3) -0.0970(3) 0.36774(15) 0.0174(6) Uani 1 1 d .
C10 C 0.7330(4) 0.5327(3) 0.11868(17) 0.0231(7) Uani 1 1 d .
H10 H 0.6854 0.5746 0.0810 0.028 Uiso 1 1 calc R
C11 C 0.7705(4) 0.3993(3) 0.19784(19) 0.0317(8) Uani 1 1 d .
H11 H 0.7520 0.3302 0.2249 0.038 Uiso 1 1 calc R
C12 C 0.9117(4) 0.4844(3) 0.20654(19) 0.0327(8) Uani 1 1 d .
H12 H 1.0074 0.4860 0.2405 0.039 Uiso 1 1 calc R
C13 C 1.0029(4) 0.6868(3) 0.14935(19) 0.0289(8) Uani 1 1 d .
H13A H 1.0098 0.6898 0.0990 0.035 Uiso 1 1 calc R
H13B H 1.1090 0.6862 0.1788 0.035 Uiso 1 1 calc R
C14 C 0.9525(4) 0.8049(3) 0.17434(17) 0.0222(7) Uani 1 1 d .
C15 C 0.9055(4) 0.8910(3) 0.12637(17) 0.0230(7) Uani 1 1 d .
H15 H 0.9073 0.8776 0.0777 0.028 Uiso 1 1 calc R
C16 C 0.8558(4) 0.9971(3) 0.15019(17) 0.0219(7) Uani 1 1 d .
C17 C 0.8521(4) 1.0151(3) 0.22282(17) 0.0230(7) Uani 1 1 d .
H17 H 0.8191 1.0857 0.2392 0.028 Uiso 1 1 calc R
C18 C 0.8968(4) 0.9296(3) 0.27124(17) 0.0252(7) Uani 1 1 d .
C19 C 0.9476(4) 0.8246(3) 0.24683(17) 0.0248(7) Uani 1 1 d .
H19 H 0.9785 0.7673 0.2793 0.030 Uiso 1 1 calc R
C20 C 0.8030(4) 1.0900(3) 0.09858(19) 0.0293(8) Uani 1 1 d .
H20A H 0.7483 1.0433 0.0512 0.035 Uiso 1 1 calc R
H20B H 0.7262 1.1286 0.1162 0.035 Uiso 1 1 calc R
C23 C 1.0967(4) 1.2056(3) 0.12019(17) 0.0230(7) Uani 1 1 d .
H21 H 1.1394 1.1496 0.1505 0.028 Uiso 1 1 calc R
N4 N 1.1829(3) 1.3083(2) 0.10045(14) 0.0221(6) Uani 1 1 d .
C21 C 0.9231(4) 1.2933(3) 0.05000(17) 0.0244(7) Uani 1 1 d .
H23 H 0.8279 1.3097 0.0231 0.029 Uiso 1 1 calc R
C24 C 0.8781(4) 0.9468(4) 0.34809(18) 0.0358(9) Uani 1 1 d .
H24A H 0.8631 1.0325 0.3577 0.043 Uiso 1 1 calc R
H24B H 0.7816 0.8861 0.3522 0.043 Uiso 1 1 calc R
C25 C 1.0077(4) 0.8548(3) 0.45982(18) 0.0304(8) Uani 1 1 d .
H25 H 0.9151 0.8030 0.4683 0.037 Uiso 1 1 calc R
C26 C 1.1590(4) 0.8714(3) 0.50023(18) 0.0281(7) Uani 1 1 d .
H26 H 1.1893 0.8334 0.5426 0.034 Uiso 1 1 calc R
C27 C 1.1707(4) 0.9853(3) 0.41109(17) 0.0257(7) Uani 1 1 d .
H27 H 1.2089 1.0402 0.3793 0.031 Uiso 1 1 calc R
O8 O 0.1806(5) 0.6273(4) 0.3549(2) 0.0859(12) 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'
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
N1 Cu1 N4 178.32(11) . 1_445
N1 Cu1 O4 88.66(10) . 1_565
N4 Cu1 O4 90.53(9) 1_445 1_565
N1 Cu1 O1 90.92(9) . .
N4 Cu1 O1 90.73(9) 1_445 .
O4 Cu1 O1 128.18(8) 1_565 .
N1 Cu1 O7 92.59(10) . .
N4 Cu1 O7 86.95(10) 1_445 .
O4 Cu1 O7 135.17(9) 1_565 .
O1 Cu1 O7 96.63(9) . .
O6 Cu2 O6 179.998(1) 2_766 1_665
O6 Cu2 N6 88.93(10) 2_766 2_876
O6 Cu2 N6 91.07(10) 1_665 2_876
O6 Cu2 N6 91.07(10) 2_766 .
O6 Cu2 N6 88.93(10) 1_665 .
N6 Cu2 N6 180.0 2_876 .
C1 O1 Cu1 124.62(18) . .
C8 O4 Cu1 115.17(18) . 1_545
C9 O6 Cu2 106.11(18) . 1_445
Cu1 O7 H7D 99(3) . .
Cu1 O7 H7C 116(3) . .
H7D O7 H7C 111(4) . .
C10 N1 C11 105.7(3) . .
C10 N1 Cu1 125.5(2) . .
C11 N1 Cu1 126.8(2) . .
C10 N2 C12 107.2(3) . .
C10 N2 C13 126.1(3) . .
C12 N2 C13 126.2(3) . .
C23 N3 C21 107.5(3) . .
C23 N3 C20 127.4(3) . .
C21 N3 C20 125.2(3) . .
C21 C22 N4 109.8(3) . .
C21 C22 H22 125.1 . .
N4 C22 H22 125.1 . .
C27 N5 C25 107.6(3) . .
C27 N5 C24 126.6(3) . .
C25 N5 C24 125.8(3) . .
C27 N6 C26 105.7(3) . .
C27 N6 Cu2 126.9(2) . .
C26 N6 Cu2 127.1(2) . .
O2 C1 O1 126.1(3) . .
O2 C1 C2 118.2(2) . .
O1 C1 C2 115.7(2) . .
C3 C2 C7 119.3(3) . .
C3 C2 C1 119.8(2) . .
C7 C2 C1 120.9(2) . .
C2 C3 C4 120.5(2) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 119.6(2) . .
C5 C4 C8 120.8(2) . .
C3 C4 C8 119.6(2) . .
C4 C5 C6 120.3(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 119.7(2) . .
C7 C6 C9 120.5(2) . .
C5 C6 C9 119.9(2) . .
C6 C7 C2 120.6(3) . .
C6 C7 H7A 119.7 . .
C2 C7 H7A 119.7 . .
O3 C8 O4 124.1(3) . .
O3 C8 C4 119.9(3) . .
O4 C8 C4 116.0(2) . .
O5 C9 O6 123.5(3) . .
O5 C9 C6 120.2(3) . .
O6 C9 C6 116.3(2) . .
N1 C10 N2 111.2(3) . .
N1 C10 H10 124.4 . .
N2 C10 H10 124.4 . .
C12 C11 N1 109.4(3) . .
C12 C11 H11 125.3 . .
N1 C11 H11 125.3 . .
C11 C12 N2 106.5(3) . .
C11 C12 H12 126.7 . .
N2 C12 H12 126.7 . .
N2 C13 C14 111.1(2) . .
N2 C13 H13A 109.4 . .
C14 C13 H13A 109.4 . .
N2 C13 H13B 109.4 . .
C14 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C19 C14 C15 119.2(3) . .
C19 C14 C13 118.8(3) . .
C15 C14 C13 121.9(3) . .
C14 C15 C16 120.9(3) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C17 C16 C15 118.9(3) . .
C17 C16 C20 119.8(3) . .
C15 C16 C20 121.3(3) . .
C18 C17 C16 121.1(3) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 119.5(3) . .
C17 C18 C24 119.3(3) . .
C19 C18 C24 121.1(3) . .
C14 C19 C18 120.4(3) . .
C14 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
N3 C20 C16 113.1(3) . .
N3 C20 H20A 109.0 . .
C16 C20 H20A 109.0 . .
N3 C20 H20B 109.0 . .
C16 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
N4 C23 N3 110.6(3) . .
N4 C23 H21 124.7 . .
N3 C23 H21 124.7 . .
C23 N4 C22 105.9(3) . .
C23 N4 Cu1 128.0(2) . 1_665
C22 N4 Cu1 126.0(2) . 1_665
C22 C21 N3 106.2(3) . .
C22 C21 H23 126.9 . .
N3 C21 H23 126.9 . .
N5 C24 C18 113.8(3) . .
N5 C24 H24A 108.8 . .
C18 C24 H24A 108.8 . .
N5 C24 H24B 108.8 . .
C18 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C26 C25 N5 106.5(3) . .
C26 C25 H25 126.8 . .
N5 C25 H25 126.8 . .
C25 C26 N6 109.3(3) . .
C25 C26 H26 125.3 . .
N6 C26 H26 125.3 . .
N6 C27 N5 110.9(3) . .
N6 C27 H27 124.6 . .
N5 C27 H27 124.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.975(3) .
Cu1 N4 1.976(3) 1_445
Cu1 O4 1.992(2) 1_565
Cu1 O1 2.0484(19) .
Cu1 O7 2.179(2) .
Cu2 O6 1.9682(19) 2_766
Cu2 O6 1.9683(19) 1_665
Cu2 N6 1.972(3) 2_876
Cu2 N6 1.972(3) .
O1 C1 1.265(3) .
O2 C1 1.242(3) .
O3 C8 1.245(3) .
O4 C8 1.274(3) .
O4 Cu1 1.992(2) 1_545
O5 C9 1.239(3) .
O6 C9 1.274(3) .
O6 Cu2 1.9682(19) 1_445
O7 H7D 0.75(4) .
O7 H7C 0.77(4) .
N1 C10 1.316(4) .
N1 C11 1.378(4) .
N2 C10 1.334(4) .
N2 C12 1.371(4) .
N2 C13 1.468(4) .
N3 C23 1.348(4) .
N3 C21 1.367(4) .
N3 C20 1.475(4) .
C22 C21 1.346(4) .
C22 N4 1.372(4) .
C22 H22 0.9300 .
N5 C27 1.331(4) .
N5 C25 1.361(4) .
N5 C24 1.469(4) .
N6 C27 1.316(4) .
N6 C26 1.371(4) .
C1 C2 1.504(4) .
C2 C3 1.392(4) .
C2 C7 1.393(4) .
C3 C4 1.395(4) .
C3 H3 0.9300 .
C4 C5 1.387(4) .
C4 C8 1.508(4) .
C5 C6 1.395(4) .
C5 H5 0.9300 .
C6 C7 1.387(4) .
C6 C9 1.506(4) .
C7 H7A 0.9300 .
C10 H10 0.9300 .
C11 C12 1.339(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.516(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C19 1.389(4) .
C14 C15 1.390(4) .
C15 C16 1.392(4) .
C15 H15 0.9300 .
C16 C17 1.387(4) .
C16 C20 1.502(4) .
C17 C18 1.383(5) .
C17 H17 0.9300 .
C18 C19 1.391(4) .
C18 C24 1.507(4) .
C19 H19 0.9300 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C23 N4 1.318(4) .
C23 H21 0.9300 .
N4 Cu1 1.976(3) 1_665
C21 H23 0.9300 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.340(5) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 H27 0.9300 .
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 0.130 0.500 0.500 410.3 84.5
