Fluorescent hydrogel formation from carboxyphenyl-terpyridine
Ashleigh Griffith; Thomas J. Bandy; Mark Light; Eugen Stulz; Chem.Commun. 49 (2013) 731–; doi:10.1039/c2cc37842f

data_7108772
_publ_section_title
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 Fluorescent hydrogel formation from carboxyphenyl-terpyridine
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_journal_name_full               Chem.Commun.
_journal_page_first              731
_journal_paper_doi               10.1039/c2cc37842f
_journal_volume                  49
_journal_year                    2013
_chemical_compound_source        'Thomas Bandy'
_chemical_formula_moiety         'C44 H30 Co N6 O4, 6(C3 H7 N O), 2(Cl)'
_chemical_formula_sum            'C62 H72 Cl2 Co N12 O10'
_chemical_formula_weight         1275.15
_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                76.568(10)
_cell_angle_beta                 80.430(10)
_cell_angle_gamma                85.719(11)
_cell_formula_units_Z            2
_cell_length_a                   8.7683(15)
_cell_length_b                   18.903(3)
_cell_length_c                   19.765(4)
_cell_measurement_reflns_used    45838
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.91
_cell_volume                     3139.8(10)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.769
_diffrn_measured_fraction_theta_max 0.769
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.1446
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16592
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.9197
_exptl_absorpt_correction_T_min  0.9197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1338
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         8528
_refine_ls_number_restraints     875
_refine_ls_restrained_S_all      1.891
_refine_ls_R_factor_all          0.2688
_refine_ls_R_factor_gt           0.1998
_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/[\s^2^(Fo^2^)+(0.1201P)^2^+5.1386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4262
_refine_ls_wR_factor_ref         0.4543
_reflns_number_gt                5495
_reflns_number_total             8528
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc37842f.txt
_cod_data_source_block           2011sot0106
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108772