Rodlike metallomesogens containing nickel(II), palladium(II) and copper(II) based on novel enaminoketonato ligands
Carsten P. Roll; Alexander G. Martin; Helmar Görls; Guido Leibeling; Daniel Guillon; Bertrand Donnio; Wolfgang Weigand; J. Mater. Chem. 14 (2004) 1722–1730; doi:10.1039/b316731c

data_7204830
_publ_section_title
;
 Rodlike metallomesogens containing nickel(II), palladium(II) and
 copper(II) based on novel enaminoketonato ligands
;
_journal_issue                   11
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1722
_journal_page_last               1730
_journal_paper_doi               10.1039/b316731c
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'C70 H98 Cl6 N2 O8 Pd'
_chemical_formula_weight         1414.60
_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                91.226(3)
_cell_angle_beta                 90.943(6)
_cell_angle_gamma                94.782(5)
_cell_formula_units_Z            1
_cell_length_a                   7.5241(4)
_cell_length_b                   9.2447(9)
_cell_length_c                   25.918(3)
_cell_measurement_temperature    183(2)
_cell_volume                     1795.8(3)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.796
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.3057
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9325
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9387
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.759
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.759
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                2558
_reflns_number_total             6531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316731c.txt
_cod_data_source_block           FO1413
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204830