A phenanthroline-terpyridine hybrid as a chameleon-type ligand in a reversible metallosupramolecular rearrangement.
Saha, Manik Lal; Mahata, Kingsuk; Samanta, Debabrata; Kalsani, Venkateshwarlu; Fan, Jian; Bats, Jan W.; Schmittel, Michael; Dalton transactions (Cambridge, England : 2003) 42 (2013) 12840–12843; doi:10.1039/c3dt51351c

data_7021791
_publ_section_title
;
 A phenanthroline-terpyridine hybrid as a chameleon-type ligand in a
 reversible metallosupramolecular rearrangement.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12840
_journal_page_last               12843
_journal_paper_doi               10.1039/c3dt51351c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C43 H35 Cu N5 O4, F6 P'
_chemical_formula_sum            'C43 H35 Cu F6 N5 O4 P'
_chemical_formula_weight         894.27
_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                96.9600(10)
_cell_angle_beta                 107.7750(10)
_cell_angle_gamma                103.6190(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6732(5)
_cell_length_b                   13.5845(6)
_cell_length_c                   14.7036(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1929.62(16)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  SIEMENS_SMART_1K_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23103
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         662
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0359
_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^)+(0.03P)^2^+1.1P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                7880
_reflns_number_total             9038
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3dt51351c.txt
_cod_data_source_block           compound_C2
_cod_original_cell_volume        1929.62(15)
_cod_database_code               7021791