A chiral trianglular coordination complex derived from (S,S)-1,2-dimethoxy-di-4-(2?-carboxyl-5?-pyridyl)phenyl ethane and Cu(ii) by self-assembly
Jeong, Kyung Seok; Kim, Sun Young; Oh, Youjin; Min, Dong Won; Kim, Jaheon; Jeong, Nakcheol; CrystEngComm 9 (2007) 273–; doi:10.1039/b701121k

data_7202734
_publ_section_title
;
 A chiral trianglular coordination complex derived from
 (S,S)-1,2-dimethoxy-di-4-(2?-carboxyl-5?-pyridyl)phenyl ethane and
 Cu(ii) by self-assembly
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              273
_journal_paper_doi               10.1039/b701121k
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C93 H97 Cu3 N9 O26'
_chemical_formula_weight         1947.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.2840(3)
_cell_length_b                   25.2840(3)
_cell_length_c                   12.1961(3)
_cell_measurement_temperature    173(2)
_cell_volume                     6752.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruekr XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44222
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.8338
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic block'
_exptl_crystal_F_000             3039
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7377
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0815P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                4598
_reflns_number_total             7377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701121k.txt
_cod_data_source_block           triangle
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7202734