Protonation, coordination chemistry, cyanometallate "supercomplex" formation and fluorescence chemosensing properties of a bis(2,2'-bipyridino)cyclophane receptor.
Gago, Sandra; González, Jorge; Blasco, Salvador; Parola, A. Jorge; Albelda, M. T.; García-España, Enrique; Pina, Fernando; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2437–2447; doi:10.1039/c3dt52061g

data_7028806
_publ_section_title
;
 Protonation, coordination chemistry, cyanometallate
 &quot;supercomplex&quot; formation and fluorescence chemosensing
 properties of a bis(2,2'-bipyridino)cyclophane receptor.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2437
_journal_page_last               2447
_journal_paper_doi               10.1039/c3dt52061g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C34 H48 N10, 2(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C34 H56 Cl2 N10 O12'
_chemical_formula_weight         867.79
_chemical_name_common            (H2bipy2M2)(ClO42)2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.555(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.026(4)
_cell_length_b                   15.4487(19)
_cell_length_c                   14.706(2)
_cell_measurement_reflns_used    1186
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.9633
_cell_measurement_theta_min      2.8412
_cell_volume                     4313.2(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_av_sigmaI/netI    0.2110
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26286
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.9649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9604
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.3696
_refine_ls_R_factor_gt           0.1309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3350
_refine_ls_wR_factor_ref         0.4729
_reflns_number_gt                2326
_reflns_number_total             9604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52061g.txt
_cod_data_source_block           crystal2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7028806