Lanthanide luminescent mesomorphic complexes with macrocycles derived from diaza-18-crown-6
Suárez, Stéphane; Mamula, Olimpia; Scopelliti, Rosario; Donnio, Bertrand; Guillon, Daniel; Terazzi, Emmanuel; Piguet, Claude; Bünzli, Jean-Claude G.; New Journal of Chemistry 29 (2005) 1323–; doi:10.1039/b503591k

data_7050108
_publ_section_title
;
 Lanthanide luminescent mesomorphic complexes with macrocycles derived
 from diaza-18-crown-6
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1323
_journal_paper_doi               10.1039/b503591k
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C44 H54 N2 O12'
_chemical_formula_sum            'C44 H54 N2 O12'
_chemical_formula_weight         802.89
_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                95.811(11)
_cell_angle_beta                 91.078(11)
_cell_angle_gamma                115.790(13)
_cell_formula_units_Z            1
_cell_length_a                   8.7954(11)
_cell_length_b                   9.5631(13)
_cell_length_c                   13.9798(18)
_cell_measurement_reflns_used    2959
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.15775
_cell_measurement_theta_min      2.41525
_cell_volume                     1050.7(3)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Oxford Diffraction KM4 Sapphire CCD'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6249
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                2410
_reflns_number_total             3242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503591k.txt
_cod_data_source_block           ssl9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1050.7(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050108