Metallogel formation in aqueous DMSO by perfluoroalkyl decorated terpyridine ligands.
Tatikonda, Rajendhraprasad; Bhowmik, Sandip; Rissanen, Kari; Haukka, Matti; Cametti, Massimo; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12756–12762; doi:10.1039/c6dt02008a

data_7039922
_publ_section_title
;
 Metallogel formation in aqueous DMSO by perfluoroalkyl decorated
 terpyridine ligands.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12756
_journal_page_last               12762
_journal_paper_doi               10.1039/c6dt02008a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C26 H16 Cl2 F17 N3 O Zn, C2 H6 O S'
_chemical_formula_sum            'C28 H22 Cl2 F17 N3 O2 S Zn'
_chemical_formula_weight         923.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-04-29 deposited with the CCDC.
2016-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                96.942(4)
_cell_angle_beta                 92.184(4)
_cell_angle_gamma                95.173(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6578(3)
_cell_length_b                   10.7944(4)
_cell_length_c                   20.9475(10)
_cell_measurement_reflns_used    5315
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.1510
_cell_measurement_theta_min      3.4260
_cell_volume                     1709.75(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.0053
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
  1 omega  -20.00    7.00   1.0000  177.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.7586  -99.0000 -180.0000 27

  2 omega  -20.00   25.00   1.0000  177.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.7586  -99.0000    0.0000 45

  3 omega   -8.00   59.00   1.0000  177.5000
omega____ theta____ kappa____ phi______ frames
    -       17.9305   37.0000  -30.0000 67

  4 omega   37.00   87.00   1.0000  177.5000
omega____ theta____ kappa____ phi______ frames
    -       17.9305  178.0000   60.0000 50

  5 omega   -8.00   84.00   1.0000  177.5000
omega____ theta____ kappa____ phi______ frames
    -       17.9305   37.0000 -150.0000 92

  6 omega  -55.00   44.00   1.0000  177.5000
omega____ theta____ kappa____ phi______ frames
    -       17.9305  -37.0000   30.0000 99
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0328908000
_diffrn_orient_matrix_UB_12      -0.0001743000
_diffrn_orient_matrix_UB_13      -0.0312066000
_diffrn_orient_matrix_UB_21      -0.0871074000
_diffrn_orient_matrix_UB_22      -0.0059846000
_diffrn_orient_matrix_UB_23      -0.0135539000
_diffrn_orient_matrix_UB_31      0.0011479000
_diffrn_orient_matrix_UB_32      0.0662290000
_diffrn_orient_matrix_UB_33      0.0029759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12136
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.942
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.1045
_exptl_crystal_size_mid          0.0744
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.478
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+1.2772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5461
_reflns_number_total             6666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02008a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7039921--7039925.cif.'
_cod_original_cell_volume        1709.77(13)
_cod_database_code               7039922
_chemical_oxdiff_formula         'C21 H16 N3 F17 Zn Cl2'
_chemical_oxdiff_usercomment     'Clear, Colorless, Plate, 0.09 0.07 0.03'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C16(H16A,H16B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C13(H13), C4(H4), C1(H1), C7(H7), C2(H2), C3(H3), C14(H14),
 C15(H15)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_shelx_res_checksum              19812
_shelx_shelxl_version_number     2014/7
_ins_header
;
TITL 2 in P-1 
REM P-1 (#2 in standard setting)
CELL 0.71073   7.657845  10.794445  20.947549  96.9416  92.1842  95.1730
ZERR    2.00   0.000317   0.000448   0.001008   0.0037   0.0036   0.0034
LATT  1
SFAC C H N F Cl Zn
UNIT 42.00 32.00 6.00 34.00 4.00 2.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'