Synthesis, structural, photophysical and electrochemical studies of various d-metal complexes of btp [2,6-bis(1,2,3-triazol-4-yl)pyridine] ligands that give rise to the formation of metallo-supramolecular gels.
Byrne, Joseph P.; Kitchen, Jonathan A.; Kotova, Oxana; Leigh, Vivienne; Bell, Alan P.; Boland, John J.; Albrecht, Martin; Gunnlaugsson, Thorfinnur; Dalton transactions (Cambridge, England : 2003) 43 (2014) 196–209; doi:10.1039/c3dt52309h

data_7029224
_publ_section_title
;
 Synthesis, structural, photophysical and electrochemical studies of
 various d-metal complexes of btp [2,6-bis(1,2,3-triazol-4-yl)pyridine]
 ligands that give rise to the formation of metallo-supramolecular gels.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              196
_journal_page_last               209
_journal_paper_doi               10.1039/c3dt52309h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C56.5 H54.5 Cl F6 N15 O10.25 P Ru'
_chemical_formula_weight         1389.14
_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                105.76(3)
_cell_angle_beta                 105.52(3)
_cell_angle_gamma                93.49(3)
_cell_formula_units_Z            2
_cell_length_a                   12.235(2)
_cell_length_b                   17.491(4)
_cell_length_c                   17.627(4)
_cell_measurement_reflns_used    12747
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      31.3509
_cell_measurement_theta_min      1.4674
_cell_volume                     3461.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      108(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'phi and 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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1421
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         11674
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0705
_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^)+(0.1275P)^2^+9.9327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2138
_reflns_number_gt                11286
_reflns_number_total             11674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52309h.txt
_cod_data_source_block           jpb051
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/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 
;
_cod_original_cell_volume        3461.4(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C56.50 H54.50 Cl F6 N15 O10.25 P Ru'
_cod_database_code               7029224