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_4112999
_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        synthetic
_chemical_formula_structural     'Cu C80 H76 N8 O16, (Cl O4), 4(CH3 C N )'
_chemical_formula_sum            'C88 H84 Cl Cu N12 O20'
_chemical_formula_weight         1728.66
_chemical_name_common            metallomesogen
_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                79.50(5)
_cell_angle_beta                 72.02(5)
_cell_angle_gamma                73.90(5)
_cell_formula_units_Z            2
_cell_length_a                   15.890(3)
_cell_length_b                   16.327(3)
_cell_length_c                   17.777(3)
_cell_measurement_reflns_used    7059
_cell_measurement_temperature    450(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.87
_cell_volume                     4191(2)
_computing_cell_refinement       'DENZO-HKL (Otwinowski,1997)'
_computing_data_collection       'DENZO-HKL (Otwinowski,1997)'
_computing_data_reduction        'CCP4  (CCP4,1994)'
_computing_molecular_graphics    'R3M   (Riche,1983)  ORTEP (Johnson,1963)'
_computing_publication_material  'SHELXL-93  (Sheldrick,1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      177(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device       'MAR345 image plate system'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'curvator miror Si  (III)'
_diffrn_radiation_source         monochromatic
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.98200
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7059
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0.05
_diffrn_standards_interval_time  60
_diffrn_standards_number         'all data (post refinement)'
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       prism
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/esd_mean        0.013
_refine_ls_shift/su_max          0.105
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1482P)^2^+23.9877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2659
_refine_ls_wR_factor_ref         0.2417
_reflns_number_gt                5961
_reflns_number_total             7059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047091asi20040527_101559.cif
_cod_data_source_block           phenan/Cu(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1482P)^2^+23.9877P] 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^)+(0.1482P)^2^+23.9877P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4112999