Lipid-bilayer-mimicking solid-state structures of Cu(ii) and Ni(ii) with l-tryptophan and l-tyrosine Schiff base derivatives
New, Siu Yee; Wu, Xuan; Bai, Shi-Qiang; Koh, Lip Lin; Hor, T. S. Andy; Xue, Feng; CrystEngComm 13 (2011) 4228–; doi:10.1039/c0ce00986e

data_7205894
_publ_section_title
;
 Lipid-bilayer-mimicking solid-state structures of Cu(ii) and Ni(ii)
 with l-tryptophan and l-tyrosine Schiff base derivatives
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4228
_journal_paper_doi               10.1039/c0ce00986e
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_sum            'C44 H40 Cu2 N4 O10'
_chemical_formula_weight         911.88
_space_group_IT_number           1
_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                84.322(5)
_cell_angle_beta                 81.261(4)
_cell_angle_gamma                89.672(5)
_cell_formula_units_Z            1
_cell_length_a                   6.0496(13)
_cell_length_b                   8.1335(17)
_cell_length_c                   19.475(4)
_cell_measurement_temperature    100(2)
_cell_volume                     942.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6668
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.779
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.056(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         5244
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+1.5347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                4976
_reflns_number_total             5244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00986e.txt
_cod_data_source_block           8681
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        942.5(3)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7205894