Probing solution behaviour of metallosupramolecular complexes using pyrene fluorescence.
Cox, Nicola M.; Harding, Lindsay P.; Jones, Jennifer E.; Pope, Simon J. A.; Rice, Craig R.; Adams, Harry; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1568–1573; doi:10.1039/c1dt11831e

data_7017992
_publ_section_title
;
 Probing solution behaviour of metallosupramolecular complexes using
 pyrene fluorescence.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1568
_journal_page_last               1573
_journal_paper_doi               10.1039/c1dt11831e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C101 H63 Cl2 Cu2 N9 O12 S4'
_chemical_formula_weight         1920.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.734(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.462(2)
_cell_length_b                   33.213(5)
_cell_length_c                   16.066(2)
_cell_measurement_reflns_used    5397
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5117
_cell_measurement_theta_min      2.6642
_cell_volume                     8154.9(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63702
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.9274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         16577
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+14.4919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                9947
_reflns_number_total             16577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11831e.txt
_cod_data_source_block           mo_nicky_pyrenecui_on_0m
_cod_original_cell_volume        8155(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7017992