Transition metal ion induced hydrogelation by amino-terpyridine ligands.
Bhowmik, Sandip; Ghosh, Biswa Nath; Rissanen, Kari; Organic & biomolecular chemistry 12 (2014) 8836–8839; doi:10.1039/c4ob01867b

data_7154114
_publ_section_title
;
 Transition metal ion induced hydrogelation by amino-terpyridine ligands.
;
_journal_issue                   44
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8836
_journal_page_last               8839
_journal_paper_doi               10.1039/c4ob01867b
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C23 H20 Cl2 Cu N4, C3 H7 N O'
_chemical_formula_sum            'C26 H27 Cl2 Cu N5 O'
_chemical_formula_weight         559.96
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                66.231(5)
_cell_angle_beta                 83.209(5)
_cell_angle_gamma                83.846(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5245(6)
_cell_length_b                   10.9766(6)
_cell_length_c                   13.0812(3)
_cell_measurement_reflns_used    5587
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      4.3910
_cell_measurement_theta_min      73.8530
_cell_volume                     1240.14(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790
;
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Agilent Suvernova'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8013
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.493
_diffrn_reflns_theta_min         3.705
_exptl_absorpt_coefficient_mu    3.463
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.2448
_exptl_crystal_size_mid          0.0825
_exptl_crystal_size_min          0.0657
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         8013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0791P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7005
_reflns_number_total             8013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ob01867b2.cif
_cod_data_source_block           CuCl2(L1)
_cod_depositor_comments
'Adding full bibliography for 7154114--7154118.cif.'
_cod_original_cell_volume        1240.15(12)
_cod_database_code               7154114
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.804
_shelx_estimated_absorpt_t_min   0.484
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H26A,H26B,H26C} of C26
 At 1.5 times of:
  {H23A,H23B,H23C} of C23, {H22A,H22B,H22C} of C22, {H25A,H25B,H25C} of C25
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C15(H15), C24(H24), C7(H7), C12(H12), C4(H4), C18(H18), C9(H9),
 C17(H17), C13(H13), C21(H21), C2(H2), C3(H3), C20(H20), C14(H14)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C)
;
_shelx_res_checksum              43313
_shelx_hkl_checksum              32189
_olex2_submission_special_instructions 'No special instructions were received'