Thermodynamic and fluorescence emission studies on chemosensors containing anthracene fluorophores. Crystal structure of {[CuL1Cl]Cl}2·2H2O [L1 = N-(3-aminopropyl)-N ′-3-(anthracen-9-ylmethyl)aminopropylethane-1,2-diamine]
Bernardo, Ma Alexandra; Pina, Fernando; Escuder, Beatriu; García-España, Enrique; Godino-Salido, Ma Luz; Latorre, Julio; Luis, Santiago V.; Ramírez, José A.; Soriano, Conxa; Journal of the Chemical Society, Dalton Transactions  (1999) 915–; doi:10.1039/a808649d

data_7027165
_publ_section_title
;
 Thermodynamic and fluorescence emission studies on chemosensors
 containing anthracene fluorophores. Crystal structure of
 {[CuL1Cl]Cl}2&#x00B7;2H2O
 [L1&#x2005;=&#x2005;N-(3-aminopropyl)-N&#x200A;&#x2032;-3-(anthracen-9-ylmethyl)aminopropylethane-1,2-diamine]
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              915
_journal_paper_doi               10.1039/a808649d
_journal_year                    1999
_chemical_formula_sum            'C23 H32 Cl2 Cu N4 O'
_chemical_formula_weight         514.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                104.94(1)
_cell_angle_beta                 111.67(1)
_cell_angle_gamma                102.76(1)
_cell_formula_units_Z            4
_cell_length_a                   13.307(1)
_cell_length_b                   13.305(1)
_cell_length_c                   16.538(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2460.9(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8975
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.127
_exptl_crystal_colour            violet-blue
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             1076
_exptl_crystal_size_mid          0.15x0.15x0.20
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.812
_refine_ls_goodness_of_fit_obs   2.315
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.208
_refine_ls_restrained_S_obs      2.315
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_obs          0.0885
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2667
_refine_ls_wR_factor_obs         0.2075
_reflns_number_observed          4844
_reflns_number_total             8645
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            808649dsup1.cif
_cod_data_source_block           antra
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2460(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027165