Tuning Organogels and Mesophases with Phenanthroline Ligands and Their Copper Complexes by Inter- to Intramolecular Hydrogen Bonds
Raymond Ziessel; Guillaume Pickaert; Franck Camerel; Bertrand Donnio; Daniel Guillon; Michèle Cesario; Thierry Prangé; Journal of the American Chemical Society 126 (2004) 12403–12413; doi:10.1021/ja047091a

data_4112998
_publ_section_title
;
 Tuning Organogels and Mesophases with Phenanthroline Ligands and Their
 Copper Complexes by Inter- to Intramolecular Hydrogen Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12403
_journal_page_last               12413
_journal_paper_doi               10.1021/ja047091a
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         'C40 H36 N4 O8 '
_chemical_formula_structural     'C40 H36 N4 O8'
_chemical_formula_sum            'C40 H36 N4 O8'
_chemical_formula_weight         700.73
_chemical_name_common            ' mesomorphic phenanthroline derivative'
_chemical_name_systematic
;
   ?
;
_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
_cell_angle_alpha                68.88(5)
_cell_angle_beta                 80.04(5)
_cell_angle_gamma                79.18(5)
_cell_formula_units_Z            2
_cell_length_a                   8.974(2)
_cell_length_b                   12.086(2)
_cell_length_c                   17.068(3)
_cell_measurement_reflns_used    12525
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      4.28
_cell_volume                     1684.9(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski, 1996)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski, 1996)'
_computing_molecular_graphics    'R3M  (Riche,1993)'
_computing_publication_material  'SHELX-93   (Sheldrick,1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device       'MAR345 image plate system '
_diffrn_measurement_method       'screeless rotation method'
_diffrn_radiation_monochromator  'curvator miror'
_diffrn_radiation_source         monochromatic
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96600
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0012
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12525
_diffrn_reflns_theta_full        29.90
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         4.28
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         12525
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       losange-shaped-microplate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.032
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/esd_mean        0.003
_refine_ls_shift/su_max          -0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0879P)^2^+2.0537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1495
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                3504
_reflns_number_total             3506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047091asi20040527_101536.cif
_cod_data_source_block           meso-phen
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0879P)^2^+2.0537P] 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^)+(0.0879P)^2^+2.0537P] 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        1684.8(5)
_cod_database_code               4112998